4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile

C12H21N5S — CID 63465082

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1nnc(SCCC(C)(C#N)NC(C)C)n1C
InChIInChI=1S/C12H21N5S/c1-9(2)14-12(4,8-13)6-7-18-11-16-15-10(3)17(11)5/h9,14H,6-7H2,1-5H3
InChIKeyDVHNGMXKBRFHQU-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.89
Rot. Bonds6

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 63465082) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID63465082
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCc1nnc(SCCC(C)(C#N)NC(C)C)n1C
InChIInChI=1S/C12H21N5S/c1-9(2)14-12(4,8-13)6-7-18-11-16-15-10(3)17(11)5/h9,14H,6-7H2,1-5H3
InChIKeyDVHNGMXKBRFHQU-UHFFFAOYSA-N
XLogP1.89
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 63465082) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile is Cc1nnc(SCCC(C)(C#N)NC(C)C)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is DVHNGMXKBRFHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-9(2)14-12(4,8-13)6-7-18-11-16-15-10(3)17(11)5/h9,14H,6-7H2,1-5H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 267.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63465082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).