2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C14H15ClN4OS — CID 3170229

IUPAC2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC#N
InChIInChI=1S/C14H15ClN4OS/c1-3-19-13(17-18-14(19)21-7-6-16)9-20-11-4-5-12(15)10(2)8-11/h4-5,8H,3,7,9H2,1-2H3
InChIKeyMNTOSQSKXAILMZ-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.45
Rot. Bonds6

About 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3170229) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3170229
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC#N
InChIInChI=1S/C14H15ClN4OS/c1-3-19-13(17-18-14(19)21-7-6-16)9-20-11-4-5-12(15)10(2)8-11/h4-5,8H,3,7,9H2,1-2H3
InChIKeyMNTOSQSKXAILMZ-UHFFFAOYSA-N
XLogP3.45
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634245
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1163298
N-(4-bromophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634279
2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19634300
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17254881
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2970001
methyl 2-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3182000
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17262568
N-(2-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165691
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19634324
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3170229) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC#N.
What is the InChIKey of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is MNTOSQSKXAILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-3-19-13(17-18-14(19)21-7-6-16)9-20-11-4-5-12(15)10(2)8-11/h4-5,8H,3,7,9H2,1-2H3.
What are the key properties of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 322.82 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).