4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile

C7H12N4 — CID 69384500

IUPAC4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile
SMILESCCCN1N=CN(C)C1C#N
InChIInChI=1S/C7H12N4/c1-3-4-11-7(5-8)10(2)6-9-11/h6-7H,3-4H2,1-2H3
InChIKeyDDSRMRNURIFWQH-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.44
Rot. Bonds2

About 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile

4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 69384500) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile
PubChem CID69384500
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile
SMILESCCCN1N=CN(C)C1C#N
InChIInChI=1S/C7H12N4/c1-3-4-11-7(5-8)10(2)6-9-11/h6-7H,3-4H2,1-2H3
InChIKeyDDSRMRNURIFWQH-UHFFFAOYSA-N
XLogP0.44
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile (CID 69384500) is 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile is CCCN1N=CN(C)C1C#N.
What is the InChIKey of 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is DDSRMRNURIFWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c1-3-4-11-7(5-8)10(2)6-9-11/h6-7H,3-4H2,1-2H3.
What are the key properties of 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile?
4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 152.20 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propyl-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69384500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).