5-ethynyl-1-methyltriazole

C5H5N3 — CID 114690178

IUPAC5-ethynyl-1-methyltriazole
SMILESC#Cc1cnnn1C
InChIInChI=1S/C5H5N3/c1-3-5-4-6-7-8(5)2/h1,4H,2H3
InChIKeyAHIZHCUVDSNHBT-UHFFFAOYSA-N
MW107.12 g/mol
LogP-0.20
Rot. Bonds

About 5-ethynyl-1-methyltriazole

5-ethynyl-1-methyltriazole (PubChem CID 114690178) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 5-ethynyl-1-methyltriazole.

Molecular Properties

Compound Name5-ethynyl-1-methyltriazole
PubChem CID114690178
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name5-ethynyl-1-methyltriazole
SMILESC#Cc1cnnn1C
InChIInChI=1S/C5H5N3/c1-3-5-4-6-7-8(5)2/h1,4H,2H3
InChIKeyAHIZHCUVDSNHBT-UHFFFAOYSA-N
XLogP-0.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 5-0.20
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

1,5-dimethyl-1H-1,2,3-triazole
CID 15257141
4-ethynyl-1-methyl-1H-1,2,3-triazole
CID 22944534
1,4-Dimethyl-1H-1,2,3-triazole
CID 15257142
1-Methyl-5-(trifluoromethyl)triazole
CID 14489355
5-(Fluoromethyl)-1-methyltriazole
CID 130383515
1-(Difluoromethyl)-5-methyltriazole
CID 132246974
5-(Difluoromethyl)-1-ethyltriazole
CID 150329350
5-(Difluoromethyl)-1-methyltriazole
CID 156770357
1-(2-Fluoroethyl)-5-methyltriazole
CID 157030940
1-(3-Fluoropropyl)-5-methyltriazole
CID 157031814
1-(Difluoromethyl)-5-ethynyl-triazole
CID 165377004
5-Methyltriazole-1-carbonitrile
CID 86174303

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-methyltriazole?
The IUPAC name of 5-ethynyl-1-methyltriazole (CID 114690178) is 5-ethynyl-1-methyltriazole.
What is the SMILES notation for 5-ethynyl-1-methyltriazole?
The canonical SMILES for 5-ethynyl-1-methyltriazole is C#Cc1cnnn1C.
What is the InChIKey of 5-ethynyl-1-methyltriazole?
The InChIKey is AHIZHCUVDSNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-3-5-4-6-7-8(5)2/h1,4H,2H3.
What are the key properties of 5-ethynyl-1-methyltriazole?
5-ethynyl-1-methyltriazole has a molecular weight of 107.12 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-methyltriazole is sourced from PubChem (CID 114690178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).