2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile

C13H15N5S — CID 63464732

IUPAC2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1nnc(SCC(N)(C#N)c2ccccc2)n1C
InChIInChI=1S/C13H15N5S/c1-10-16-17-12(18(10)2)19-9-13(15,8-14)11-6-4-3-5-7-11/h3-7H,9,15H2,1-2H3
InChIKeyNVMZUYJYJWVQJT-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.59
Rot. Bonds4

About 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile

2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 63464732) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
PubChem CID63464732
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1nnc(SCC(N)(C#N)c2ccccc2)n1C
InChIInChI=1S/C13H15N5S/c1-10-16-17-12(18(10)2)19-9-13(15,8-14)11-6-4-3-5-7-11/h3-7H,9,15H2,1-2H3
InChIKeyNVMZUYJYJWVQJT-UHFFFAOYSA-N
XLogP1.59
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (CID 63464732) is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is Cc1nnc(SCC(N)(C#N)c2ccccc2)n1C.
What is the InChIKey of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is NVMZUYJYJWVQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-10-16-17-12(18(10)2)19-9-13(15,8-14)11-6-4-3-5-7-11/h3-7H,9,15H2,1-2H3.
What are the key properties of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 273.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 63464732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).