4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole

C10H17N3 — CID 123805874

IUPAC4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole
SMILESCCC(C)n1c(C)nnc1C1CC1
InChIInChI=1S/C10H17N3/c1-4-7(2)13-8(3)11-12-10(13)9-5-6-9/h7,9H,4-6H2,1-3H3
InChIKeyFXSOJTXBLPNUJH-UHFFFAOYSA-N
MW179.27 g/mol
LogP2.43
Rot. Bonds3

About 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole

4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole (PubChem CID 123805874) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole
PubChem CID123805874
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole
SMILESCCC(C)n1c(C)nnc1C1CC1
InChIInChI=1S/C10H17N3/c1-4-7(2)13-8(3)11-12-10(13)9-5-6-9/h7,9H,4-6H2,1-3H3
InChIKeyFXSOJTXBLPNUJH-UHFFFAOYSA-N
XLogP2.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole?
The IUPAC name of 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole (CID 123805874) is 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole is CCC(C)n1c(C)nnc1C1CC1.
What is the InChIKey of 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole?
The InChIKey is FXSOJTXBLPNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-4-7(2)13-8(3)11-12-10(13)9-5-6-9/h7,9H,4-6H2,1-3H3.
What are the key properties of 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole?
4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole has a molecular weight of 179.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-cyclopropyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 123805874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).