4-butyl-5-methyl-2H-triazole

C7H13N3 — CID 69383264

IUPAC4-butyl-5-methyl-2H-triazole
SMILESCCCCc1n[nH]nc1C
InChIInChI=1S/C7H13N3/c1-3-4-5-7-6(2)8-10-9-7/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyGKIUMOZUJHVHTJ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.46
Rot. Bonds3

About 4-butyl-5-methyl-2H-triazole

4-butyl-5-methyl-2H-triazole (PubChem CID 69383264) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-butyl-5-methyl-2H-triazole.

Molecular Properties

Compound Name4-butyl-5-methyl-2H-triazole
PubChem CID69383264
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name4-butyl-5-methyl-2H-triazole
SMILESCCCCc1n[nH]nc1C
InChIInChI=1S/C7H13N3/c1-3-4-5-7-6(2)8-10-9-7/h3-5H2,1-2H3,(H,8,9,10)
InChIKeyGKIUMOZUJHVHTJ-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methyl-2H-triazole?
The IUPAC name of 4-butyl-5-methyl-2H-triazole (CID 69383264) is 4-butyl-5-methyl-2H-triazole.
What is the SMILES notation for 4-butyl-5-methyl-2H-triazole?
The canonical SMILES for 4-butyl-5-methyl-2H-triazole is CCCCc1n[nH]nc1C.
What is the InChIKey of 4-butyl-5-methyl-2H-triazole?
The InChIKey is GKIUMOZUJHVHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-3-4-5-7-6(2)8-10-9-7/h3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 4-butyl-5-methyl-2H-triazole?
4-butyl-5-methyl-2H-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methyl-2H-triazole is sourced from PubChem (CID 69383264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).