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

C19H20N6OS — CID 7922753

IUPAC2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1n[nH]c(N/N=C\c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-14(16-10-6-3-7-11-16)21-17(26)13-27-19-22-18(24-25-19)23-20-12-15-8-4-2-5-9-15/h2-12,14H,13H2,1H3,(H,21,26)(H2,22,23,24,25)/b20-12-/t14-/m0/s1
InChIKeyXAESEUSCKAJLIK-GQFJFNLSSA-N
MW380.48 g/mol
LogP3.22
Rot. Bonds8

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

2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 7922753) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID7922753
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1n[nH]c(N/N=C\c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-14(16-10-6-3-7-11-16)21-17(26)13-27-19-22-18(24-25-19)23-20-12-15-8-4-2-5-9-15/h2-12,14H,13H2,1H3,(H,21,26)(H2,22,23,24,25)/b20-12-/t14-/m0/s1
InChIKeyXAESEUSCKAJLIK-GQFJFNLSSA-N
XLogP3.22
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.22
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

N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7827498
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-[(1S)-1-phenylethyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7457349
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
N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7947084
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 7922753) is 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CSc1n[nH]c(N/N=C\c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is XAESEUSCKAJLIK-GQFJFNLSSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-14(16-10-6-3-7-11-16)21-17(26)13-27-19-22-18(24-25-19)23-20-12-15-8-4-2-5-9-15/h2-12,14H,13H2,1H3,(H,21,26)(H2,22,23,24,25)/b20-12-/t14-/m0/s1.
What are the key properties of 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 380.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 7922753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).