1-methyl-4-pent-4-ynyltriazole

C8H11N3 — CID 58281228

IUPAC1-methyl-4-pent-4-ynyltriazole
SMILESC#CCCCc1cn(C)nn1
InChIInChI=1S/C8H11N3/c1-3-4-5-6-8-7-11(2)10-9-8/h1,7H,4-6H2,2H3
InChIKeyZNGZSMFYZQJHDK-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.77
Rot. Bonds3

About 1-methyl-4-pent-4-ynyltriazole

1-methyl-4-pent-4-ynyltriazole (PubChem CID 58281228) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-methyl-4-pent-4-ynyltriazole.

Molecular Properties

Compound Name1-methyl-4-pent-4-ynyltriazole
PubChem CID58281228
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-methyl-4-pent-4-ynyltriazole
SMILESC#CCCCc1cn(C)nn1
InChIInChI=1S/C8H11N3/c1-3-4-5-6-8-7-11(2)10-9-8/h1,7H,4-6H2,2H3
InChIKeyZNGZSMFYZQJHDK-UHFFFAOYSA-N
XLogP0.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromopropyl)-1-methyltriazole
CID 107053634
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
1-methyl-4-(9-methyldec-7-ynyl)triazole
CID 155740061
4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole
CID 134843113
ethane;1-methyl-4-propyltriazole
CID 168923376
1,4-dimethyltriazole;1-methyl-4-[(1-methyltriazol-4-yl)methyl]triazole
CID 167563396
3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052835
N-tert-butyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107054859
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
4-(4-bromo-5-methylhexyl)-1-methyltriazole
CID 107055103
4-(4-bromohexyl)-1-methyltriazole
CID 107055099
4-(4-bromo-5,5-dimethylhexyl)-1-methyltriazole
CID 107055110

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pent-4-ynyltriazole?
The IUPAC name of 1-methyl-4-pent-4-ynyltriazole (CID 58281228) is 1-methyl-4-pent-4-ynyltriazole.
What is the SMILES notation for 1-methyl-4-pent-4-ynyltriazole?
The canonical SMILES for 1-methyl-4-pent-4-ynyltriazole is C#CCCCc1cn(C)nn1.
What is the InChIKey of 1-methyl-4-pent-4-ynyltriazole?
The InChIKey is ZNGZSMFYZQJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-4-5-6-8-7-11(2)10-9-8/h1,7H,4-6H2,2H3.
What are the key properties of 1-methyl-4-pent-4-ynyltriazole?
1-methyl-4-pent-4-ynyltriazole has a molecular weight of 149.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pent-4-ynyltriazole is sourced from PubChem (CID 58281228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).