[4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol

C14H27N3O — CID 115396900

IUPAC[4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1CC(C)CC(C)(C)C
InChIInChI=1S/C14H27N3O/c1-6-7-17-12(15-16-13(17)10-18)8-11(2)9-14(3,4)5/h11,18H,6-10H2,1-5H3
InChIKeyMLYRWDXUUYXCQH-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.80
Rot. Bonds6

About [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol

[4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115396900) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115396900
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name[4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1CC(C)CC(C)(C)C
InChIInChI=1S/C14H27N3O/c1-6-7-17-12(15-16-13(17)10-18)8-11(2)9-14(3,4)5/h11,18H,6-10H2,1-5H3
InChIKeyMLYRWDXUUYXCQH-UHFFFAOYSA-N
XLogP2.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[({5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
CID 70710980
2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 97436286
(1S)-1-[5-tert-butyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol
CID 97452955
(4-methyl-5-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
CID 50948143
[5-(4,4-Difluorocyclohexyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 81934435
[4-Propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934463
[4-Propan-2-yl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934490
[5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 81934511
[4-Ethyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934653
[4-Ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934695
[5-(4,4-Difluorocyclohexyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 81934737
[4-Propyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934783

Frequently Asked Questions

What is the IUPAC name of [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol (CID 115396900) is [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1CC(C)CC(C)(C)C.
What is the InChIKey of [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is MLYRWDXUUYXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-6-7-17-12(15-16-13(17)10-18)8-11(2)9-14(3,4)5/h11,18H,6-10H2,1-5H3.
What are the key properties of [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol?
[4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 253.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).