2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone

C16H19N3OS — CID 855126

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)cc2)nnc1C1CC1
InChIInChI=1S/C16H19N3OS/c1-3-19-15(13-8-9-13)17-18-16(19)21-10-14(20)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyFLDQVIMTNNTOOV-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.46
Rot. Bonds6

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 855126) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID855126
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)cc2)nnc1C1CC1
InChIInChI=1S/C16H19N3OS/c1-3-19-15(13-8-9-13)17-18-16(19)21-10-14(20)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyFLDQVIMTNNTOOV-UHFFFAOYSA-N
XLogP3.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone (CID 855126) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is CCn1c(SCC(=O)c2ccc(C)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is FLDQVIMTNNTOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-19-15(13-8-9-13)17-18-16(19)21-10-14(20)12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 301.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 855126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).