(5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol

C11H21N3O — CID 82995748

IUPAC(5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1C
InChIInChI=1S/C11H21N3O/c1-4-6-9(7-5-2)11-13-12-10(8-15)14(11)3/h9,15H,4-8H2,1-3H3
InChIKeyQWFKDQOKCKLIQR-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.99
Rot. Bonds6

About (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol

(5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol (PubChem CID 82995748) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol.

Molecular Properties

Compound Name(5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol
PubChem CID82995748
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol
SMILESCCCC(CCC)c1nnc(CO)n1C
InChIInChI=1S/C11H21N3O/c1-4-6-9(7-5-2)11-13-12-10(8-15)14(11)3/h9,15H,4-8H2,1-3H3
InChIKeyQWFKDQOKCKLIQR-UHFFFAOYSA-N
XLogP1.99
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 53613687
(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol
CID 71757969
2-[3-tert-butyl-5-[(2S)-spiro[2.3]hexan-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 97436286
2-[[(1S)-1-cyclohexylethyl]-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]amino]ethanol
CID 100669946
(4-methyl-5-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol
CID 50948143
[4-Tert-butyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 81934215
[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-Cyclopropyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]methanol
CID 81934550
[4-Cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 81934572

Frequently Asked Questions

What is the IUPAC name of (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol?
The IUPAC name of (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol (CID 82995748) is (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol.
What is the SMILES notation for (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol?
The canonical SMILES for (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol is CCCC(CCC)c1nnc(CO)n1C.
What is the InChIKey of (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol?
The InChIKey is QWFKDQOKCKLIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-4-6-9(7-5-2)11-13-12-10(8-15)14(11)3/h9,15H,4-8H2,1-3H3.
What are the key properties of (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol?
(5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol has a molecular weight of 211.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptan-4-yl-4-methyl-1,2,4-triazol-3-yl)methanol is sourced from PubChem (CID 82995748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).