4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile

C11H19N5S — CID 65294397

IUPAC4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile
SMILESCc1nnc(SCCC(C)(C)C#N)n1CCN
InChIInChI=1S/C11H19N5S/c1-9-14-15-10(16(9)6-5-12)17-7-4-11(2,3)8-13/h4-7,12H2,1-3H3
InChIKeyKZEQYKUZYPWFJT-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.58
Rot. Bonds6

About 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile

4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile (PubChem CID 65294397) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile
PubChem CID65294397
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile
SMILESCc1nnc(SCCC(C)(C)C#N)n1CCN
InChIInChI=1S/C11H19N5S/c1-9-14-15-10(16(9)6-5-12)17-7-4-11(2,3)8-13/h4-7,12H2,1-3H3
InChIKeyKZEQYKUZYPWFJT-UHFFFAOYSA-N
XLogP1.58
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile 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

2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 112589758
2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
CID 65294111
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294883
methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 65294608
2-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298923
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 63465082
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
CID 114483891
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
3-[2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylsulfonyl]propanamide
CID 65299404

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile (CID 65294397) is 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile is Cc1nnc(SCCC(C)(C)C#N)n1CCN.
What is the InChIKey of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile?
The InChIKey is KZEQYKUZYPWFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-9-14-15-10(16(9)6-5-12)17-7-4-11(2,3)8-13/h4-7,12H2,1-3H3.
What are the key properties of 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile?
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile has a molecular weight of 253.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65294397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).