2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile

C7H11N5 — CID 168911677

IUPAC2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile
SMILESCCC(C)(C#N)Nn1cnnc1
InChIInChI=1S/C7H11N5/c1-3-7(2,4-8)11-12-5-9-10-6-12/h5-6,11H,3H2,1-2H3
InChIKeyRWGLGJNBPGMNSM-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.51
Rot. Bonds3

About 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile

2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile (PubChem CID 168911677) has the molecular formula C7H11N5 and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile
PubChem CID168911677
Molecular FormulaC7H11N5
Molecular Weight165.20 g/mol
Exact Mass165.10
IUPAC Name2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile
SMILESCCC(C)(C#N)Nn1cnnc1
InChIInChI=1S/C7H11N5/c1-3-7(2,4-8)11-12-5-9-10-6-12/h5-6,11H,3H2,1-2H3
InChIKeyRWGLGJNBPGMNSM-UHFFFAOYSA-N
XLogP0.51
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile?
The IUPAC name of 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile (CID 168911677) is 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile is CCC(C)(C#N)Nn1cnnc1.
What is the InChIKey of 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile?
The InChIKey is RWGLGJNBPGMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5/c1-3-7(2,4-8)11-12-5-9-10-6-12/h5-6,11H,3H2,1-2H3.
What are the key properties of 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile?
2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile has a molecular weight of 165.20 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,2,4-triazol-4-ylamino)butanenitrile is sourced from PubChem (CID 168911677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).