3-heptan-3-yl-5-methyl-1H-1,2,4-triazole

C10H19N3 — CID 43166818

IUPAC3-heptan-3-yl-5-methyl-1H-1,2,4-triazole
SMILESCCCCC(CC)c1n[nH]c(C)n1
InChIInChI=1S/C10H19N3/c1-4-6-7-9(5-2)10-11-8(3)12-13-10/h9H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyLVORVBWPYDXJOB-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.80
Rot. Bonds5

About 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole

3-heptan-3-yl-5-methyl-1H-1,2,4-triazole (PubChem CID 43166818) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-heptan-3-yl-5-methyl-1H-1,2,4-triazole
PubChem CID43166818
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3-heptan-3-yl-5-methyl-1H-1,2,4-triazole
SMILESCCCCC(CC)c1n[nH]c(C)n1
InChIInChI=1S/C10H19N3/c1-4-6-7-9(5-2)10-11-8(3)12-13-10/h9H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyLVORVBWPYDXJOB-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole (CID 43166818) is 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole is CCCCC(CC)c1n[nH]c(C)n1.
What is the InChIKey of 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole?
The InChIKey is LVORVBWPYDXJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-6-7-9(5-2)10-11-8(3)12-13-10/h9H,4-7H2,1-3H3,(H,11,12,13).
What are the key properties of 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole?
3-heptan-3-yl-5-methyl-1H-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 43166818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).