3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole

C8H14ClN3 — CID 63385803

IUPAC3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole
SMILESCCC(C)C(C)n1cnnc1Cl
InChIInChI=1S/C8H14ClN3/c1-4-6(2)7(3)12-5-10-11-8(12)9/h5-7H,4H2,1-3H3
InChIKeyQDFYXCJZFVBEPZ-UHFFFAOYSA-N
MW187.67 g/mol
LogP2.54
Rot. Bonds3

About 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole

3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole (PubChem CID 63385803) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole
PubChem CID63385803
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole
SMILESCCC(C)C(C)n1cnnc1Cl
InChIInChI=1S/C8H14ClN3/c1-4-6(2)7(3)12-5-10-11-8(12)9/h5-7H,4H2,1-3H3
InChIKeyQDFYXCJZFVBEPZ-UHFFFAOYSA-N
XLogP2.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole (CID 63385803) is 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole is CCC(C)C(C)n1cnnc1Cl.
What is the InChIKey of 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole?
The InChIKey is QDFYXCJZFVBEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3/c1-4-6(2)7(3)12-5-10-11-8(12)9/h5-7H,4H2,1-3H3.
What are the key properties of 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole?
3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole has a molecular weight of 187.67 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylpentan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 63385803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).