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

C10H18ClN3 — CID 63389538

IUPAC3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole
SMILESCC(C)(C)CC(C)(C)n1cnnc1Cl
InChIInChI=1S/C10H18ClN3/c1-9(2,3)6-10(4,5)14-7-12-13-8(14)11/h7H,6H2,1-5H3
InChIKeyQYYHXWUVYIKFAE-UHFFFAOYSA-N
MW215.73 g/mol
LogP3.10
Rot. Bonds2

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

3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole (PubChem CID 63389538) has the molecular formula C10H18ClN3 and a molecular weight of 215.73 g/mol. Its IUPAC name is 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole
PubChem CID63389538
Molecular FormulaC10H18ClN3
Molecular Weight215.73 g/mol
Exact Mass215.12
IUPAC Name3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole
SMILESCC(C)(C)CC(C)(C)n1cnnc1Cl
InChIInChI=1S/C10H18ClN3/c1-9(2,3)6-10(4,5)14-7-12-13-8(14)11/h7H,6H2,1-5H3
InChIKeyQYYHXWUVYIKFAE-UHFFFAOYSA-N
XLogP3.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.73
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole (CID 63389538) is 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole is CC(C)(C)CC(C)(C)n1cnnc1Cl.
What is the InChIKey of 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole?
The InChIKey is QYYHXWUVYIKFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3/c1-9(2,3)6-10(4,5)14-7-12-13-8(14)11/h7H,6H2,1-5H3.
What are the key properties of 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole?
3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole has a molecular weight of 215.73 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,4,4-trimethylpentan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 63389538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).