1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol

C18H26ClN3O — CID 14328584

IUPAC1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
SMILESCC(C)C(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C18H26ClN3O/c1-14(2)17(3,4)18(23,11-22-13-20-12-21-22)10-9-15-5-7-16(19)8-6-15/h5-8,12-14,23H,9-11H2,1-4H3
InChIKeyMVALGSBMFAHSCP-UHFFFAOYSA-N
MW335.88 g/mol
LogP3.98
Rot. Bonds7

About 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol

1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol (PubChem CID 14328584) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
PubChem CID14328584
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
SMILESCC(C)C(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C18H26ClN3O/c1-14(2)17(3,4)18(23,11-22-13-20-12-21-22)10-9-15-5-7-16(19)8-6-15/h5-8,12-14,23H,9-11H2,1-4H3
InChIKeyMVALGSBMFAHSCP-UHFFFAOYSA-N
XLogP3.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14369948
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14620416
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;2-(phosphonomethylamino)acetic acid
CID 11975177
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
The IUPAC name of 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol (CID 14328584) is 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
The canonical SMILES for 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol is CC(C)C(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
The InChIKey is MVALGSBMFAHSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-14(2)17(3,4)18(23,11-22-13-20-12-21-22)10-9-15-5-7-16(19)8-6-15/h5-8,12-14,23H,9-11H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol has a molecular weight of 335.88 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol is sourced from PubChem (CID 14328584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).