2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

C14H17ClN4OS — CID 2167462

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCCCCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C14H17ClN4OS/c1-2-3-7-12-17-14(19-18-12)21-9-13(20)16-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyCLRWZLDQZZTCMG-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.53
Rot. Bonds7

About 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 2167462) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID2167462
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCCCCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C14H17ClN4OS/c1-2-3-7-12-17-14(19-18-12)21-9-13(20)16-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyCLRWZLDQZZTCMG-UHFFFAOYSA-N
XLogP3.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855124
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 969724
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
N-(2-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150608
N-(3-chlorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 895833
N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 713065
N-(5-Chloro-2-methyl-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644539
N-(3-Chlorophenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]acetamide
CID 684784
N-(2-chlorophenyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 975058
2-{[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chlorophenyl)acetamide
CID 4911667
2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 127044745
2-[[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 127044746

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide (CID 2167462) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is CCCCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is CLRWZLDQZZTCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-2-3-7-12-17-14(19-18-12)21-9-13(20)16-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 324.84 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 2167462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).