3-heptan-4-yl-4-methyl-1,2,4-triazole

C10H19N3 — CID 82994840

IUPAC3-heptan-4-yl-4-methyl-1,2,4-triazole
SMILESCCCC(CCC)c1nncn1C
InChIInChI=1S/C10H19N3/c1-4-6-9(7-5-2)10-12-11-8-13(10)3/h8-9H,4-7H2,1-3H3
InChIKeyFPZFCHYCOXWNAB-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.50
Rot. Bonds5

About 3-heptan-4-yl-4-methyl-1,2,4-triazole

3-heptan-4-yl-4-methyl-1,2,4-triazole (PubChem CID 82994840) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-heptan-4-yl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-heptan-4-yl-4-methyl-1,2,4-triazole
PubChem CID82994840
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3-heptan-4-yl-4-methyl-1,2,4-triazole
SMILESCCCC(CCC)c1nncn1C
InChIInChI=1S/C10H19N3/c1-4-6-9(7-5-2)10-12-11-8-13(10)3/h8-9H,4-7H2,1-3H3
InChIKeyFPZFCHYCOXWNAB-UHFFFAOYSA-N
XLogP2.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-heptan-4-yl-4-methyl-1,2,4-triazole (CID 82994840) is 3-heptan-4-yl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-heptan-4-yl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-heptan-4-yl-4-methyl-1,2,4-triazole is CCCC(CCC)c1nncn1C.
What is the InChIKey of 3-heptan-4-yl-4-methyl-1,2,4-triazole?
The InChIKey is FPZFCHYCOXWNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-6-9(7-5-2)10-12-11-8-13(10)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-heptan-4-yl-4-methyl-1,2,4-triazole?
3-heptan-4-yl-4-methyl-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 82994840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).