2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol

C13H17N3O — CID 71594875

IUPAC2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol
SMILESCc1ccc(-n2cc(C(C)(C)O)nn2)cc1C
InChIInChI=1S/C13H17N3O/c1-9-5-6-11(7-10(9)2)16-8-12(14-15-16)13(3,4)17/h5-8,17H,1-4H3
InChIKeyPBMGRFUGUKBXBT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.11
Rot. Bonds2

About 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol

2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol (PubChem CID 71594875) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol
PubChem CID71594875
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol
SMILESCc1ccc(-n2cc(C(C)(C)O)nn2)cc1C
InChIInChI=1S/C13H17N3O/c1-9-5-6-11(7-10(9)2)16-8-12(14-15-16)13(3,4)17/h5-8,17H,1-4H3
InChIKeyPBMGRFUGUKBXBT-UHFFFAOYSA-N
XLogP2.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]propan-2-ol
CID 113461307
2-[1-(3-bromo-5-methylphenyl)triazol-4-yl]propan-2-ol
CID 107579127
2-[1-(3,4-dimethylphenyl)triazol-4-yl]ethanol
CID 62399390
2-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-ol
CID 78319203
1-[1-(3,4-dimethylphenyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580153
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462
5'-[4-(2-hydroxypropan-2-yl)triazol-1-yl]spiro[1,3-dioxolane-2,3'-1H-indole]-2'-one
CID 71583900
2-[1-(3,4-difluorophenyl)triazol-4-yl]butan-2-ol
CID 135135935
ethyl 1-ethyl-6-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-4-oxoquinoline-3-carboxylate
CID 127042016
tris[1-(4-bromophenyl)triazol-4-yl]methanol
CID 66849025
[1-(3,4-dimethylphenyl)triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 30850391
4-tert-butyl-1-(4-tert-butylphenyl)triazole
CID 162480796

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol (CID 71594875) is 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol is Cc1ccc(-n2cc(C(C)(C)O)nn2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol?
The InChIKey is PBMGRFUGUKBXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-5-6-11(7-10(9)2)16-8-12(14-15-16)13(3,4)17/h5-8,17H,1-4H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol?
2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol has a molecular weight of 231.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-2-ol is sourced from PubChem (CID 71594875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).