2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C14H15ClN4O2S — CID 2085918

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C14H15ClN4O2S/c1-3-6-16-12(20)8-22-14-17-13(18-19-14)10-7-9(15)4-5-11(10)21-2/h3-5,7H,1,6,8H2,2H3,(H,16,20)(H,17,18,19)
InChIKeyPPVLMUPXQUUIID-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.53
Rot. Bonds7

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2085918) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID2085918
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1
InChIInChI=1S/C14H15ClN4O2S/c1-3-6-16-12(20)8-22-14-17-13(18-19-14)10-7-9(15)4-5-11(10)21-2/h3-5,7H,1,6,8H2,2H3,(H,16,20)(H,17,18,19)
InChIKeyPPVLMUPXQUUIID-UHFFFAOYSA-N
XLogP2.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2085750
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2087587
N-tert-butyl-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2087588
N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2454027
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3379129
2-{[5-(2-Chlorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-[(2-ethoxyphenyl)methyl]acetamide
CID 16030252
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16282374
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17431293
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 47080632
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2339695
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3950092

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2085918) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1n[nH]c(-c2cc(Cl)ccc2OC)n1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is PPVLMUPXQUUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-3-6-16-12(20)8-22-14-17-13(18-19-14)10-7-9(15)4-5-11(10)21-2/h3-5,7H,1,6,8H2,2H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 338.82 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2085918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).