3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide

C15H18N4O2S — CID 7785004

IUPAC3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C15H18N4O2S/c1-10(2)7-14(21)18-12-5-3-11(4-6-12)13(20)8-22-15-16-9-17-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H,16,17,19)
InChIKeyOBXQKMLBOYLLDB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.76
Rot. Bonds7

About 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide

3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide (PubChem CID 7785004) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
PubChem CID7785004
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C15H18N4O2S/c1-10(2)7-14(21)18-12-5-3-11(4-6-12)13(20)8-22-15-16-9-17-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H,16,17,19)
InChIKeyOBXQKMLBOYLLDB-UHFFFAOYSA-N
XLogP2.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 7784954
N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 974993
3-methyl-N-[4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)phenyl]butanamide
CID 7889277
N-(4-fluorophenyl)-2-[methyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 7785109
3-methyl-N-[4-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 4793081
N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 18270840
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(2-methylpropylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785056
3-methyl-N-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 40550046

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide (CID 7785004) is 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide?
The InChIKey is OBXQKMLBOYLLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-10(2)7-14(21)18-12-5-3-11(4-6-12)13(20)8-22-15-16-9-17-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H,16,17,19).
What are the key properties of 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide?
3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide has a molecular weight of 318.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide is sourced from PubChem (CID 7785004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).