3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole

C12H22ClN3 — CID 63926964

IUPAC3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)CCC(C)n1c(Cl)nnc1C(C)C
InChIInChI=1S/C12H22ClN3/c1-8(2)6-7-10(5)16-11(9(3)4)14-15-12(16)13/h8-10H,6-7H2,1-5H3
InChIKeyXDZJHJTZTYRWLP-UHFFFAOYSA-N
MW243.78 g/mol
LogP4.05
Rot. Bonds5

About 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63926964) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63926964
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)CCC(C)n1c(Cl)nnc1C(C)C
InChIInChI=1S/C12H22ClN3/c1-8(2)6-7-10(5)16-11(9(3)4)14-15-12(16)13/h8-10H,6-7H2,1-5H3
InChIKeyXDZJHJTZTYRWLP-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole (CID 63926964) is 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole is CC(C)CCC(C)n1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is XDZJHJTZTYRWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-8(2)6-7-10(5)16-11(9(3)4)14-15-12(16)13/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 243.78 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-methylhexan-2-yl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63926964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).