1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

C15H18ClF2N3O — CID 151096062

IUPAC1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCc1cc(Cl)ccc1CCC(O)(Cn1cncn1)C(C)(F)F
InChIInChI=1S/C15H18ClF2N3O/c1-11-7-13(16)4-3-12(11)5-6-15(22,14(2,17)18)8-21-10-19-9-20-21/h3-4,7,9-10,22H,5-6,8H2,1-2H3
InChIKeyMNDCSVIWFYHWGH-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (PubChem CID 151096062) has the molecular formula C15H18ClF2N3O and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
PubChem CID151096062
Molecular FormulaC15H18ClF2N3O
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
SMILESCc1cc(Cl)ccc1CCC(O)(Cn1cncn1)C(C)(F)F
InChIInChI=1S/C15H18ClF2N3O/c1-11-7-13(16)4-3-12(11)5-6-15(22,14(2,17)18)8-21-10-19-9-20-21/h3-4,7,9-10,22H,5-6,8H2,1-2H3
InChIKeyMNDCSVIWFYHWGH-UHFFFAOYSA-N
XLogP3.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol with MolForge

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Related Compounds

1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
CID 66978422
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol (CID 151096062) is 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is Cc1cc(Cl)ccc1CCC(O)(Cn1cncn1)C(C)(F)F.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
The InChIKey is MNDCSVIWFYHWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O/c1-11-7-13(16)4-3-12(11)5-6-15(22,14(2,17)18)8-21-10-19-9-20-21/h3-4,7,9-10,22H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol?
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol has a molecular weight of 329.78 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 151096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).