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

C14H17ClN4O2S — CID 2085750

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C)n[nH]1
InChIInChI=1S/C14H17ClN4O2S/c1-8(2)16-12(20)7-22-14-17-13(18-19-14)10-6-9(15)4-5-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKeyBYNBDKAFORUJTG-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.75
Rot. Bonds6

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 2085750) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID2085750
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C)n[nH]1
InChIInChI=1S/C14H17ClN4O2S/c1-8(2)16-12(20)7-22-14-17-13(18-19-14)10-6-9(15)4-5-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,16,20)(H,17,18,19)
InChIKeyBYNBDKAFORUJTG-UHFFFAOYSA-N
XLogP2.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

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
N-cyclopropyl-2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6467082
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-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 2085918
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2339695

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 2085750) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is COc1ccc(Cl)cc1-c1nc(SCC(=O)NC(C)C)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is BYNBDKAFORUJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-8(2)16-12(20)7-22-14-17-13(18-19-14)10-6-9(15)4-5-11(10)21-3/h4-6,8H,7H2,1-3H3,(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-propan-2-ylacetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 340.84 g/mol, XLogP of 2.75, 6 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-propan-2-ylacetamide is sourced from PubChem (CID 2085750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).