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113737-11-4 | 1H-1,2,4-Triazol-3-amine, 5-heptyl-, phosphate (3:1) (9CI)
CAS No: 113737-11-4 Catalog No: AG0009HT MDL No:
Product Description
Catalog Number:
AG0009HT
Chemical Name:
1H-1,2,4-Triazol-3-amine, 5-heptyl-, phosphate (3:1) (9CI)
CAS Number:
113737-11-4
Molecular Formula:
C27H57N12O4P
Molecular Weight:
644.7932
IUPAC Name:
5-heptyl-1H-1,2,4-triazol-3-amine;phosphoric acid
InChI:
InChI=1S/3C9H18N4.H3O4P/c3*1-2-3-4-5-6-7-8-11-9(10)13-12-8;1-5(2,3)4/h3*2-7H2,1H3,(H3,10,11,12,13);(H3,1,2,3,4)
InChI Key:
ULZFBDWEIYUHPF-UHFFFAOYSA-N
SMILES:
OP(=O)(O)O.CCCCCCCc1[nH]nc(n1)N.CCCCCCCc1[nH]nc(n1)N.CCCCCCCc1[nH]nc(n1)N
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
644.436g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
644.807g/mol
Monoisotopic Mass:
644.436g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
281A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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