3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile

C6H9N5 — CID 123937017

IUPAC3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile
SMILESCc1n[nH]nc1C(N)CC#N
InChIInChI=1S/C6H9N5/c1-4-6(10-11-9-4)5(8)2-3-7/h5H,2,8H2,1H3,(H,9,10,11)
InChIKeyUTNGJQGVQLVBCF-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.03
Rot. Bonds2

About 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile

3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile (PubChem CID 123937017) has the molecular formula C6H9N5 and a molecular weight of 151.17 g/mol. Its IUPAC name is 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile
PubChem CID123937017
Molecular FormulaC6H9N5
Molecular Weight151.17 g/mol
Exact Mass151.09
IUPAC Name3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile
SMILESCc1n[nH]nc1C(N)CC#N
InChIInChI=1S/C6H9N5/c1-4-6(10-11-9-4)5(8)2-3-7/h5H,2,8H2,1H3,(H,9,10,11)
InChIKeyUTNGJQGVQLVBCF-UHFFFAOYSA-N
XLogP0.03
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile?
The IUPAC name of 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile (CID 123937017) is 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile.
What is the SMILES notation for 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile?
The canonical SMILES for 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile is Cc1n[nH]nc1C(N)CC#N.
What is the InChIKey of 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile?
The InChIKey is UTNGJQGVQLVBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5/c1-4-6(10-11-9-4)5(8)2-3-7/h5H,2,8H2,1H3,(H,9,10,11).
What are the key properties of 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile?
3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile has a molecular weight of 151.17 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-methyl-2H-triazol-4-yl)propanenitrile is sourced from PubChem (CID 123937017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).