3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole

C14H18ClN3 — CID 63385610

IUPAC3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole
SMILESCCC(C(C)C)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C14H18ClN3/c1-4-12(10(2)3)18-13(16-17-14(18)15)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyNXUKZIRNYGHFLA-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole

3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole (PubChem CID 63385610) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole
PubChem CID63385610
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole
SMILESCCC(C(C)C)n1c(Cl)nnc1-c1ccccc1
InChIInChI=1S/C14H18ClN3/c1-4-12(10(2)3)18-13(16-17-14(18)15)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyNXUKZIRNYGHFLA-UHFFFAOYSA-N
XLogP4.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.21
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-methylpentan-3-yl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole (CID 63385610) is 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole is CCC(C(C)C)n1c(Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole?
The InChIKey is NXUKZIRNYGHFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-4-12(10(2)3)18-13(16-17-14(18)15)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3.
What are the key properties of 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole?
3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole has a molecular weight of 263.77 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 63385610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).