2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H15N7OS — CID 17074908

IUPAC2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(N/N=C/C=C/c2ccccc2)n1N
InChIInChI=1S/C13H15N7OS/c14-11(21)9-22-13-19-18-12(20(13)15)17-16-8-4-7-10-5-2-1-3-6-10/h1-8H,9,15H2,(H2,14,21)(H,17,18)/b7-4+,16-8+
InChIKeyJLWVMPAVXSTNBO-LHQXNBGVSA-N
MW317.38 g/mol
LogP0.68
Rot. Bonds7

About 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17074908) has the molecular formula C13H15N7OS and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17074908
Molecular FormulaC13H15N7OS
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(N/N=C/C=C/c2ccccc2)n1N
InChIInChI=1S/C13H15N7OS/c14-11(21)9-22-13-19-18-12(20(13)15)17-16-8-4-7-10-5-2-1-3-6-10/h1-8H,9,15H2,(H2,14,21)(H,17,18)/b7-4+,16-8+
InChIKeyJLWVMPAVXSTNBO-LHQXNBGVSA-N
XLogP0.68
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17074962
2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17074960
2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 17074939
2-[[4-amino-5-[(2E)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076171
3-N-(cinnamylideneamino)-1,2,4-triazole-3,4-diamine
CID 4289184
2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048560
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17076468
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048068
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 17048094
2-[[4-amino-5-[(2E)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048481
2-[[4-amino-5-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17048795
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 17049920

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17074908) is 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(N/N=C/C=C/c2ccccc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JLWVMPAVXSTNBO-LHQXNBGVSA-N. The full InChI is InChI=1S/C13H15N7OS/c14-11(21)9-22-13-19-18-12(20(13)15)17-16-8-4-7-10-5-2-1-3-6-10/h1-8H,9,15H2,(H2,14,21)(H,17,18)/b7-4+,16-8+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 317.38 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17074908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).