N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N8O2S — CID 17076082

IUPACN-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccccc3)n2N)c1
InChIInChI=1S/C20H22N8O2S/c1-13(15-7-4-3-5-8-15)24-25-19-26-27-20(28(19)21)31-12-18(30)23-17-10-6-9-16(11-17)22-14(2)29/h3-11H,12,21H2,1-2H3,(H,22,29)(H,23,30)(H,25,26)/b24-13+
InChIKeyDAPXZHPNBJRAOO-ZMOGYAJESA-N
MW438.52 g/mol
LogP2.52
Rot. Bonds8

About N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17076082) has the molecular formula C20H22N8O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17076082
Molecular FormulaC20H22N8O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC NameN-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccccc3)n2N)c1
InChIInChI=1S/C20H22N8O2S/c1-13(15-7-4-3-5-8-15)24-25-19-26-27-20(28(19)21)31-12-18(30)23-17-10-6-9-16(11-17)22-14(2)29/h3-11H,12,21H2,1-2H3,(H,22,29)(H,23,30)(H,25,26)/b24-13+
InChIKeyDAPXZHPNBJRAOO-ZMOGYAJESA-N
XLogP2.52
TPSA139.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17076149
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17076150
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 17077421
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17077422
2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17076193
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17076948
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076596
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17076131
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17077001
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049336
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076554
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076359

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17076082) is N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccccc3)n2N)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DAPXZHPNBJRAOO-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H22N8O2S/c1-13(15-7-4-3-5-8-15)24-25-19-26-27-20(28(19)21)31-12-18(30)23-17-10-6-9-16(11-17)22-14(2)29/h3-11H,12,21H2,1-2H3,(H,22,29)(H,23,30)(H,25,26)/b24-13+.
What are the key properties of N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17076082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).