1-butyl-5-methyl-1,2,4-triazole

C7H13N3 — CID 3729273

IUPAC1-butyl-5-methyl-1,2,4-triazole
SMILESCCCCn1ncnc1C
InChIInChI=1S/C7H13N3/c1-3-4-5-10-7(2)8-6-9-10/h6H,3-5H2,1-2H3
InChIKeyVXMGSUISZDGWMN-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.39
Rot. Bonds3

About 1-butyl-5-methyl-1,2,4-triazole

1-butyl-5-methyl-1,2,4-triazole (PubChem CID 3729273) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-butyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-methyl-1,2,4-triazole
PubChem CID3729273
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-butyl-5-methyl-1,2,4-triazole
SMILESCCCCn1ncnc1C
InChIInChI=1S/C7H13N3/c1-3-4-5-10-7(2)8-6-9-10/h6H,3-5H2,1-2H3
InChIKeyVXMGSUISZDGWMN-UHFFFAOYSA-N
XLogP1.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methyl-1,2,4-triazole?
The IUPAC name of 1-butyl-5-methyl-1,2,4-triazole (CID 3729273) is 1-butyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-methyl-1,2,4-triazole is CCCCn1ncnc1C.
What is the InChIKey of 1-butyl-5-methyl-1,2,4-triazole?
The InChIKey is VXMGSUISZDGWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-3-4-5-10-7(2)8-6-9-10/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-5-methyl-1,2,4-triazole?
1-butyl-5-methyl-1,2,4-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 3729273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).