2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C15H19N3OS — CID 855195

IUPAC2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C
InChIInChI=1S/C15H19N3OS/c1-4-18-14(11(2)3)16-17-15(18)20-10-13(19)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyIXMQENSRPPHHJH-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.40
Rot. Bonds6

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

2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 855195) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID855195
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCCn1c(SCC(=O)c2ccccc2)nnc1C(C)C
InChIInChI=1S/C15H19N3OS/c1-4-18-14(11(2)3)16-17-15(18)20-10-13(19)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyIXMQENSRPPHHJH-UHFFFAOYSA-N
XLogP3.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 855195) is 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is CCn1c(SCC(=O)c2ccccc2)nnc1C(C)C.
What is the InChIKey of 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is IXMQENSRPPHHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-4-18-14(11(2)3)16-17-15(18)20-10-13(19)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 289.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 855195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).