3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile

C7H10N4 — CID 138040228

IUPAC3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile
SMILESCc1nnc(CCC#N)n1C
InChIInChI=1S/C7H10N4/c1-6-9-10-7(11(6)2)4-3-5-8/h3-4H2,1-2H3
InChIKeyLCCIKPCZXMGFJV-UHFFFAOYSA-N
MW150.19 g/mol
LogP0.58
Rot. Bonds2

About 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile

3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile (PubChem CID 138040228) has the molecular formula C7H10N4 and a molecular weight of 150.19 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile
PubChem CID138040228
Molecular FormulaC7H10N4
Molecular Weight150.19 g/mol
Exact Mass150.09
IUPAC Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile
SMILESCc1nnc(CCC#N)n1C
InChIInChI=1S/C7H10N4/c1-6-9-10-7(11(6)2)4-3-5-8/h3-4H2,1-2H3
InChIKeyLCCIKPCZXMGFJV-UHFFFAOYSA-N
XLogP0.58
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile?
The IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile (CID 138040228) is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile?
The canonical SMILES for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile is Cc1nnc(CCC#N)n1C.
What is the InChIKey of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile?
The InChIKey is LCCIKPCZXMGFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4/c1-6-9-10-7(11(6)2)4-3-5-8/h3-4H2,1-2H3.
What are the key properties of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile?
3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile has a molecular weight of 150.19 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile is sourced from PubChem (CID 138040228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).