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

C15H19N5S — CID 3529193

IUPAC2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(CNc2ccc(C)cc2C)nnc1SCC#N
InChIInChI=1S/C15H19N5S/c1-4-20-14(18-19-15(20)21-8-7-16)10-17-13-6-5-11(2)9-12(13)3/h5-6,9,17H,4,8,10H2,1-3H3
InChIKeyUGGUBTOXZIHEKC-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.14
Rot. Bonds6

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

2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3529193) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3529193
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(CNc2ccc(C)cc2C)nnc1SCC#N
InChIInChI=1S/C15H19N5S/c1-4-20-14(18-19-15(20)21-8-7-16)10-17-13-6-5-11(2)9-12(13)3/h5-6,9,17H,4,8,10H2,1-3H3
InChIKeyUGGUBTOXZIHEKC-UHFFFAOYSA-N
XLogP3.14
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865779
N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,4-dimethylaniline
CID 3167163
N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995769
3-[(2,4-dimethylanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 865608
N-[(1-ethylpyrazol-3-yl)methyl]-2,4-dimethylaniline
CID 19619205
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170229
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945367
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 995311
2-[[5-[(2,4-dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 652480
N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93072002
2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 9145929

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3529193) is 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCn1c(CNc2ccc(C)cc2C)nnc1SCC#N.
What is the InChIKey of 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is UGGUBTOXZIHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-4-20-14(18-19-15(20)21-8-7-16)10-17-13-6-5-11(2)9-12(13)3/h5-6,9,17H,4,8,10H2,1-3H3.
What are the key properties of 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 301.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3529193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).