3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H25N3O — CID 118554423

IUPAC3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCCc1ccc(C(O)(Cn2cncn2)C(C)(C)C)cc1
InChIInChI=1S/C17H25N3O/c1-5-6-14-7-9-15(10-8-14)17(21,16(2,3)4)11-20-13-18-12-19-20/h7-10,12-13,21H,5-6,11H2,1-4H3
InChIKeyDHTLKLHFCQHELD-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.16
Rot. Bonds5

About 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 118554423) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID118554423
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCCc1ccc(C(O)(Cn2cncn2)C(C)(C)C)cc1
InChIInChI=1S/C17H25N3O/c1-5-6-14-7-9-15(10-8-14)17(21,16(2,3)4)11-20-13-18-12-19-20/h7-10,12-13,21H,5-6,11H2,1-4H3
InChIKeyDHTLKLHFCQHELD-UHFFFAOYSA-N
XLogP3.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
(4Z)-2-(4-fluorophenyl)-4-hydroxyimino-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 88615522
(4E)-4-methoxyimino-3,3-dimethyl-2-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 172975126
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
(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 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 118554423) is 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCCc1ccc(C(O)(Cn2cncn2)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DHTLKLHFCQHELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-5-6-14-7-9-15(10-8-14)17(21,16(2,3)4)11-20-13-18-12-19-20/h7-10,12-13,21H,5-6,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 287.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 118554423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).