4-methyl-5-phenyl-1-prop-2-ynyltriazole

C12H11N3 — CID 126847456

IUPAC4-methyl-5-phenyl-1-prop-2-ynyltriazole
SMILESC#CCn1nnc(C)c1-c1ccccc1
InChIInChI=1S/C12H11N3/c1-3-9-15-12(10(2)13-14-15)11-7-5-4-6-8-11/h1,4-8H,9H2,2H3
InChIKeyCKWRNMPMRLUWEY-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.89
Rot. Bonds2

About 4-methyl-5-phenyl-1-prop-2-ynyltriazole

4-methyl-5-phenyl-1-prop-2-ynyltriazole (PubChem CID 126847456) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-methyl-5-phenyl-1-prop-2-ynyltriazole.

Molecular Properties

Compound Name4-methyl-5-phenyl-1-prop-2-ynyltriazole
PubChem CID126847456
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name4-methyl-5-phenyl-1-prop-2-ynyltriazole
SMILESC#CCn1nnc(C)c1-c1ccccc1
InChIInChI=1S/C12H11N3/c1-3-9-15-12(10(2)13-14-15)11-7-5-4-6-8-11/h1,4-8H,9H2,2H3
InChIKeyCKWRNMPMRLUWEY-UHFFFAOYSA-N
XLogP1.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-5-phenyltriazol-1-yl)ethanol
CID 18726601
5-(4-methyl-5-phenyltriazol-1-yl)pentan-2-one
CID 167574647
(2R)-2-methyl-4-(4-methyl-5-phenyltriazol-1-yl)-2-methylsulfonylbutanoic acid
CID 70817818
5-phenyl-3-prop-2-ynyl-1,3,4-thiadiazol-2-one
CID 5323688
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879
2-methyl-5-phenyl-3-prop-2-ynylimidazol-4-amine
CID 53275789
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
(4,5-diphenyltriazol-1-yl)methanol
CID 174976406
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
1-benzyl-4-ethyl-5-phenyltriazole
CID 123573557

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenyl-1-prop-2-ynyltriazole?
The IUPAC name of 4-methyl-5-phenyl-1-prop-2-ynyltriazole (CID 126847456) is 4-methyl-5-phenyl-1-prop-2-ynyltriazole.
What is the SMILES notation for 4-methyl-5-phenyl-1-prop-2-ynyltriazole?
The canonical SMILES for 4-methyl-5-phenyl-1-prop-2-ynyltriazole is C#CCn1nnc(C)c1-c1ccccc1.
What is the InChIKey of 4-methyl-5-phenyl-1-prop-2-ynyltriazole?
The InChIKey is CKWRNMPMRLUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-3-9-15-12(10(2)13-14-15)11-7-5-4-6-8-11/h1,4-8H,9H2,2H3.
What are the key properties of 4-methyl-5-phenyl-1-prop-2-ynyltriazole?
4-methyl-5-phenyl-1-prop-2-ynyltriazole has a molecular weight of 197.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenyl-1-prop-2-ynyltriazole is sourced from PubChem (CID 126847456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).