2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C16H14ClN5OS — CID 24538474

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCc1cccnc1
InChIInChI=1S/C16H14ClN5OS/c17-13-5-3-12(4-6-13)15-20-21-16(24)22(15)10-14(23)19-9-11-2-1-7-18-8-11/h1-8H,9-10H2,(H,19,23)(H,21,24)
InChIKeyXYRXBHOUGUXAJO-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.97
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 24538474) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID24538474
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCc1cccnc1
InChIInChI=1S/C16H14ClN5OS/c17-13-5-3-12(4-6-13)15-20-21-16(24)22(15)10-14(23)19-9-11-2-1-7-18-8-11/h1-8H,9-10H2,(H,19,23)(H,21,24)
InChIKeyXYRXBHOUGUXAJO-UHFFFAOYSA-N
XLogP2.97
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538455
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 24538457
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24544109
3-[[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]methyl]benzamide
CID 32637031
N-[(4-acetamidophenyl)methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18154182
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31642761
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 46403299
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 42056600
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(N-ethyl-2-methylanilino)ethyl]acetamide
CID 55725106
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 24538474) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCc1cccnc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XYRXBHOUGUXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-13-5-3-12(4-6-13)15-20-21-16(24)22(15)10-14(23)19-9-11-2-1-7-18-8-11/h1-8H,9-10H2,(H,19,23)(H,21,24).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 359.84 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 24538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).