[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol

C13H16ClN3O — CID 82891451

IUPAC[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cc(Cl)ccc1C
InChIInChI=1S/C13H16ClN3O/c1-3-6-17-12(8-18)15-16-13(17)11-7-10(14)5-4-9(11)2/h4-5,7,18H,3,6,8H2,1-2H3
InChIKeyNMFKKBIYVBFFJG-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.81
Rot. Bonds4

About [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol

[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol (PubChem CID 82891451) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
PubChem CID82891451
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cc(Cl)ccc1C
InChIInChI=1S/C13H16ClN3O/c1-3-6-17-12(8-18)15-16-13(17)11-7-10(14)5-4-9(11)2/h4-5,7,18H,3,6,8H2,1-2H3
InChIKeyNMFKKBIYVBFFJG-UHFFFAOYSA-N
XLogP2.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol (CID 82891451) is [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1-c1cc(Cl)ccc1C.
What is the InChIKey of [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is NMFKKBIYVBFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-6-17-12(8-18)15-16-13(17)11-7-10(14)5-4-9(11)2/h4-5,7,18H,3,6,8H2,1-2H3.
What are the key properties of [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 265.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 82891451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).