2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone

C18H24N4O3S — CID 2111731

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1
InChIInChI=1S/C18H24N4O3S/c1-24-13-8-9-14(16(10-13)25-2)15(23)11-26-18-21-20-17(22(18)19)12-6-4-3-5-7-12/h8-10,12H,3-7,11,19H2,1-2H3
InChIKeyTXIMJJFQPQZBJG-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.03
Rot. Bonds7

About 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 2111731) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID2111731
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1
InChIInChI=1S/C18H24N4O3S/c1-24-13-8-9-14(16(10-13)25-2)15(23)11-26-18-21-20-17(22(18)19)12-6-4-3-5-7-12/h8-10,12H,3-7,11,19H2,1-2H3
InChIKeyTXIMJJFQPQZBJG-UHFFFAOYSA-N
XLogP3.03
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone (CID 2111731) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is TXIMJJFQPQZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-24-13-8-9-14(16(10-13)25-2)15(23)11-26-18-21-20-17(22(18)19)12-6-4-3-5-7-12/h8-10,12H,3-7,11,19H2,1-2H3.
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 376.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 2111731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).