2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C19H19N5S — CID 3135931

IUPAC2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cccc(C)c1NCc1nnc(SCC#N)n1-c1ccccc1
InChIInChI=1S/C19H19N5S/c1-14-7-6-8-15(2)18(14)21-13-17-22-23-19(25-12-11-20)24(17)16-9-4-3-5-10-16/h3-10,21H,12-13H2,1-2H3
InChIKeyGCIWSXBYYLVCFF-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.11
Rot. Bonds6

About 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 3135931) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID3135931
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCc1cccc(C)c1NCc1nnc(SCC#N)n1-c1ccccc1
InChIInChI=1S/C19H19N5S/c1-14-7-6-8-15(2)18(14)21-13-17-22-23-19(25-12-11-20)24(17)16-9-4-3-5-10-16/h3-10,21H,12-13H2,1-2H3
InChIKeyGCIWSXBYYLVCFF-UHFFFAOYSA-N
XLogP4.11
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713754
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 17337519
2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 15349987
2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3167420
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2084397
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
2-[[4-phenyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 18290645
N-(3-cyanophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337298
2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3140221
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 40614550
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167631

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 3135931) is 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is Cc1cccc(C)c1NCc1nnc(SCC#N)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is GCIWSXBYYLVCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-14-7-6-8-15(2)18(14)21-13-17-22-23-19(25-12-11-20)24(17)16-9-4-3-5-10-16/h3-10,21H,12-13H2,1-2H3.
What are the key properties of 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 3135931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).