N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H18N6OS — CID 7946738

IUPACN-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C18H18N6OS/c25-16(19-11-14-7-3-1-4-8-14)13-26-18-21-17(23-24-18)22-20-12-15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,19,25)(H2,21,22,23,24)/b20-12-
InChIKeyIQTMSYNDFAFSSH-NDENLUEZSA-N
MW366.45 g/mol
LogP2.66
Rot. Bonds8

About N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7946738) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7946738
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC NameN-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\c2ccccc2)n1)NCc1ccccc1
InChIInChI=1S/C18H18N6OS/c25-16(19-11-14-7-3-1-4-8-14)13-26-18-21-17(23-24-18)22-20-12-15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,19,25)(H2,21,22,23,24)/b20-12-
InChIKeyIQTMSYNDFAFSSH-NDENLUEZSA-N
XLogP2.66
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7830719
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-(furan-2-ylmethyl)-2-[[5-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977826
2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 28977822
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28996090
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135897511
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7947084
2-[[5-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17287591

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7946738) is N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(N/N=C\c2ccccc2)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IQTMSYNDFAFSSH-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18N6OS/c25-16(19-11-14-7-3-1-4-8-14)13-26-18-21-17(23-24-18)22-20-12-15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,19,25)(H2,21,22,23,24)/b20-12-.
What are the key properties of N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 366.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7946738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).