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

C14H17N3OS — CID 2927955

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCCCc1nc(SCC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C14H17N3OS/c1-2-3-9-13-15-14(17-16-13)19-10-12(18)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,16,17)
InChIKeyDBDVNJWMPWCYOX-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.12
Rot. Bonds7

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

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 2927955) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID2927955
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCCCc1nc(SCC(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C14H17N3OS/c1-2-3-9-13-15-14(17-16-13)19-10-12(18)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,16,17)
InChIKeyDBDVNJWMPWCYOX-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 163326041
ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2171384
N-[4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]hexanamide
CID 7908419
1-phenyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457488
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 30407365
5-butyl-3-(furan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 70384231
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24623122
N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18134301
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 799700

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 2927955) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is CCCCc1nc(SCC(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is DBDVNJWMPWCYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-3-9-13-15-14(17-16-13)19-10-12(18)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 275.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 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]-1-phenylethanone is sourced from PubChem (CID 2927955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).