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

C6H9N5 — CID 650754

IUPAC2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile
SMILESCC(C)(C#N)Nn1cnnc1
InChIInChI=1S/C6H9N5/c1-6(2,3-7)10-11-4-8-9-5-11/h4-5,10H,1-2H3
InChIKeyMSRODQRLBWHPNR-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.12
Rot. Bonds2

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

2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile (PubChem CID 650754) has the molecular formula C6H9N5 and a molecular weight of 151.17 g/mol. Its IUPAC name is 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile
PubChem CID650754
Molecular FormulaC6H9N5
Molecular Weight151.17 g/mol
Exact Mass151.09
IUPAC Name2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile
SMILESCC(C)(C#N)Nn1cnnc1
InChIInChI=1S/C6H9N5/c1-6(2,3-7)10-11-4-8-9-5-11/h4-5,10H,1-2H3
InChIKeyMSRODQRLBWHPNR-UHFFFAOYSA-N
XLogP0.12
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.12
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)propanenitrile?
The IUPAC name of 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile (CID 650754) is 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile.
What is the SMILES notation for 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile?
The canonical SMILES for 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile is CC(C)(C#N)Nn1cnnc1.
What is the InChIKey of 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile?
The InChIKey is MSRODQRLBWHPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5/c1-6(2,3-7)10-11-4-8-9-5-11/h4-5,10H,1-2H3.
What are the key properties of 2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile?
2-methyl-2-(1,2,4-triazol-4-ylamino)propanenitrile has a molecular weight of 151.17 g/mol, XLogP of 0.12, 2 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)propanenitrile is sourced from PubChem (CID 650754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).