5-methyl-1-pent-4-ynyltriazole

C8H11N3 — CID 130473250

IUPAC5-methyl-1-pent-4-ynyltriazole
SMILESC#CCCCn1nncc1C
InChIInChI=1S/C8H11N3/c1-3-4-5-6-11-8(2)7-9-10-11/h1,7H,4-6H2,2H3
InChIKeyPGQAUYWHIROBKF-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.00
Rot. Bonds3

About 5-methyl-1-pent-4-ynyltriazole

5-methyl-1-pent-4-ynyltriazole (PubChem CID 130473250) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 5-methyl-1-pent-4-ynyltriazole.

Molecular Properties

Compound Name5-methyl-1-pent-4-ynyltriazole
PubChem CID130473250
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name5-methyl-1-pent-4-ynyltriazole
SMILESC#CCCCn1nncc1C
InChIInChI=1S/C8H11N3/c1-3-4-5-6-11-8(2)7-9-10-11/h1,7H,4-6H2,2H3
InChIKeyPGQAUYWHIROBKF-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
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

ethane;5-methyl-1-propyltriazole
CID 164526823
N-[(3-methyltriazol-4-yl)methyl]pent-4-yn-1-amine
CID 103739398
1-pent-4-ynyl-4-(trifluoromethyl)pyrazole
CID 115872260
2-pent-4-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115870969
2-[2-(5-methyltriazol-1-yl)ethyl]piperidine
CID 82222439
1-(cyclohexylmethyl)-5-methyltriazole
CID 139378897
1-(1,5-dimethylpyrazol-4-yl)-N-methylhex-5-yn-1-amine
CID 105179535
1-methyl-4-pent-4-ynylpiperazine
CID 23446116
1-pent-4-ynylpyrrolidine
CID 82363312
5-nitro-1-prop-2-ynyltriazole
CID 45091775
6-oxo-1-pent-4-ynylpyridazine-3-carboxylic acid
CID 114695804
1-butyl-5-methylsulfanyltriazole
CID 21395392

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pent-4-ynyltriazole?
The IUPAC name of 5-methyl-1-pent-4-ynyltriazole (CID 130473250) is 5-methyl-1-pent-4-ynyltriazole.
What is the SMILES notation for 5-methyl-1-pent-4-ynyltriazole?
The canonical SMILES for 5-methyl-1-pent-4-ynyltriazole is C#CCCCn1nncc1C.
What is the InChIKey of 5-methyl-1-pent-4-ynyltriazole?
The InChIKey is PGQAUYWHIROBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-4-5-6-11-8(2)7-9-10-11/h1,7H,4-6H2,2H3.
What are the key properties of 5-methyl-1-pent-4-ynyltriazole?
5-methyl-1-pent-4-ynyltriazole has a molecular weight of 149.20 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pent-4-ynyltriazole is sourced from PubChem (CID 130473250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).