1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one

C14H16ClN3OS — CID 66147861

IUPAC1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCCn1ncnc1CC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-2-6-18-14(16-10-17-18)8-12(19)9-20-13-5-3-4-11(15)7-13/h3-5,7,10H,2,6,8-9H2,1H3
InChIKeyWPIDNOJZBAYXCU-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.25
Rot. Bonds7

About 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one

1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 66147861) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID66147861
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCCCn1ncnc1CC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3OS/c1-2-6-18-14(16-10-17-18)8-12(19)9-20-13-5-3-4-11(15)7-13/h3-5,7,10H,2,6,8-9H2,1H3
InChIKeyWPIDNOJZBAYXCU-UHFFFAOYSA-N
XLogP3.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66146410
1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 66146821
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66145303
1-(3-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 66145984
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 66146822
1-(2-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66141331
4-(3-methylphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 105112161
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116553018
1-(3-chlorophenyl)sulfanyl-3-thiophen-2-ylpropan-2-one
CID 66145989

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one (CID 66147861) is 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one is CCCn1ncnc1CC(=O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is WPIDNOJZBAYXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-2-6-18-14(16-10-17-18)8-12(19)9-20-13-5-3-4-11(15)7-13/h3-5,7,10H,2,6,8-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one?
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 309.82 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 66147861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).