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

C14H18ClN3O — CID 82890463

IUPAC[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(Cl)cc1-c1nnc(CO)n1CC(C)C
InChIInChI=1S/C14H18ClN3O/c1-9(2)7-18-13(8-19)16-17-14(18)12-6-11(15)5-4-10(12)3/h4-6,9,19H,7-8H2,1-3H3
InChIKeyIYIXZDBPVFUAAC-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.06
Rot. Bonds4

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

[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 82890463) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID82890463
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(Cl)cc1-c1nnc(CO)n1CC(C)C
InChIInChI=1S/C14H18ClN3O/c1-9(2)7-18-13(8-19)16-17-14(18)12-6-11(15)5-4-10(12)3/h4-6,9,19H,7-8H2,1-3H3
InChIKeyIYIXZDBPVFUAAC-UHFFFAOYSA-N
XLogP3.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.06
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-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (CID 82890463) is [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is Cc1ccc(Cl)cc1-c1nnc(CO)n1CC(C)C.
What is the InChIKey of [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is IYIXZDBPVFUAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9(2)7-18-13(8-19)16-17-14(18)12-6-11(15)5-4-10(12)3/h4-6,9,19H,7-8H2,1-3H3.
What are the key properties of [5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 279.77 g/mol, XLogP of 3.06, 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-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 82890463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).