2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide

C11H15N7O2S — CID 162624205

IUPAC2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide
SMILESNC(Cc1ccc(O)cc1)C(=O)NNc1n[nH]c(=S)n1N
InChIInChI=1S/C11H15N7O2S/c12-8(5-6-1-3-7(19)4-2-6)9(20)14-15-10-16-17-11(21)18(10)13/h1-4,8,19H,5,12-13H2,(H,14,20)(H,15,16)(H,17,21)
InChIKeyXZBCBADFIALZDA-UHFFFAOYSA-N
MW309.36 g/mol
LogP-0.63
Rot. Bonds5

About 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide

2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide (PubChem CID 162624205) has the molecular formula C11H15N7O2S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide.

Molecular Properties

Compound Name2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide
PubChem CID162624205
Molecular FormulaC11H15N7O2S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Name2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide
SMILESNC(Cc1ccc(O)cc1)C(=O)NNc1n[nH]c(=S)n1N
InChIInChI=1S/C11H15N7O2S/c12-8(5-6-1-3-7(19)4-2-6)9(20)14-15-10-16-17-11(21)18(10)13/h1-4,8,19H,5,12-13H2,(H,14,20)(H,15,16)(H,17,21)
InChIKeyXZBCBADFIALZDA-UHFFFAOYSA-N
XLogP-0.63
TPSA147.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide?
The IUPAC name of 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide (CID 162624205) is 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide.
What is the SMILES notation for 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide?
The canonical SMILES for 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide is NC(Cc1ccc(O)cc1)C(=O)NNc1n[nH]c(=S)n1N.
What is the InChIKey of 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide?
The InChIKey is XZBCBADFIALZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S/c12-8(5-6-1-3-7(19)4-2-6)9(20)14-15-10-16-17-11(21)18(10)13/h1-4,8,19H,5,12-13H2,(H,14,20)(H,15,16)(H,17,21).
What are the key properties of 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide?
2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide has a molecular weight of 309.36 g/mol, XLogP of -0.63, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-(4-hydroxyphenyl)propanehydrazide is sourced from PubChem (CID 162624205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).