(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol

C14H19N3O — CID 149380075

IUPAC(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol
SMILESCC[C@@H]([C@@H](C)O)n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C14H19N3O/c1-4-14(11(3)18)17-9-13(15-16-17)12-7-5-10(2)6-8-12/h5-9,11,14,18H,4H2,1-3H3/t11-,14+/m1/s1
InChIKeyYLLXZIHWLLAQCJ-RISCZKNCSA-N
MW245.33 g/mol
LogP2.59
Rot. Bonds4

About (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol

(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol (PubChem CID 149380075) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol
PubChem CID149380075
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol
SMILESCC[C@@H]([C@@H](C)O)n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C14H19N3O/c1-4-14(11(3)18)17-9-13(15-16-17)12-7-5-10(2)6-8-12/h5-9,11,14,18H,4H2,1-3H3/t11-,14+/m1/s1
InChIKeyYLLXZIHWLLAQCJ-RISCZKNCSA-N
XLogP2.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-[4-[(4-methylphenyl)methyl]triazol-1-yl]pentan-2-ol
CID 147810636
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
CID 164936251
3-[1-(1-hydroxypropyl)triazol-4-yl]phenol
CID 174595388
N-(2-ethylbutyl)-4-(4-methylphenyl)-N-(2-pyridin-4-ylethyl)triazole-1-carboxamide
CID 161109487
4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile
CID 166267072
(2R)-1-[4-(4-propan-2-ylphenyl)triazol-1-yl]propan-2-ol
CID 137411369
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
(2R)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 177374292
1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
CID 53319965
4-(4-methylphenyl)-1-(1-phenylethenyl)triazole
CID 132961816
2-[4-(2-methoxyphenyl)triazol-1-yl]-1-(4-methylphenyl)propan-1-ol
CID 167787496

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol?
The IUPAC name of (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol (CID 149380075) is (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol.
What is the SMILES notation for (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol?
The canonical SMILES for (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol is CC[C@@H]([C@@H](C)O)n1cc(-c2ccc(C)cc2)nn1.
What is the InChIKey of (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol?
The InChIKey is YLLXZIHWLLAQCJ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-14(11(3)18)17-9-13(15-16-17)12-7-5-10(2)6-8-12/h5-9,11,14,18H,4H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol?
(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol has a molecular weight of 245.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol is sourced from PubChem (CID 149380075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).