2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol

C13H25N3O — CID 80557998

IUPAC2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol
SMILESCCCCCC(C)(O)Cc1ncnn1CCC
InChIInChI=1S/C13H25N3O/c1-4-6-7-8-13(3,17)10-12-14-11-15-16(12)9-5-2/h11,17H,4-10H2,1-3H3
InChIKeyFKRRQHZFMGEYQY-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.56
Rot. Bonds8

About 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol

2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol (PubChem CID 80557998) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol
PubChem CID80557998
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol
SMILESCCCCCC(C)(O)Cc1ncnn1CCC
InChIInChI=1S/C13H25N3O/c1-4-6-7-8-13(3,17)10-12-14-11-15-16(12)9-5-2/h11,17H,4-10H2,1-3H3
InChIKeyFKRRQHZFMGEYQY-UHFFFAOYSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 80557324
1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
CID 115816507
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529
3-propyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 115816584
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
6,6,6-trifluoro-2-methyl-1-(1-propylimidazol-2-yl)hexan-2-ol
CID 116535799
2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79444434
N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)nonan-2-amine
CID 105003076
1-methyl-5-(7-methyltetradecan-7-yl)-1,2,4-triazole
CID 170409875
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol?
The IUPAC name of 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol (CID 80557998) is 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol.
What is the SMILES notation for 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol?
The canonical SMILES for 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol is CCCCCC(C)(O)Cc1ncnn1CCC.
What is the InChIKey of 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol?
The InChIKey is FKRRQHZFMGEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-6-7-8-13(3,17)10-12-14-11-15-16(12)9-5-2/h11,17H,4-10H2,1-3H3.
What are the key properties of 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol?
2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol has a molecular weight of 239.36 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol is sourced from PubChem (CID 80557998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).