1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole

C17H23N3O2 — CID 72861053

IUPAC1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole
SMILESCCCCn1nc(C2CC2)nc1-c1ccc(OC)cc1OC
InChIInChI=1S/C17H23N3O2/c1-4-5-10-20-17(18-16(19-20)12-6-7-12)14-9-8-13(21-2)11-15(14)22-3/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyFVRABXXMQWPLKD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.64
Rot. Bonds7

About 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole

1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole (PubChem CID 72861053) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole
PubChem CID72861053
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole
SMILESCCCCn1nc(C2CC2)nc1-c1ccc(OC)cc1OC
InChIInChI=1S/C17H23N3O2/c1-4-5-10-20-17(18-16(19-20)12-6-7-12)14-9-8-13(21-2)11-15(14)22-3/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyFVRABXXMQWPLKD-UHFFFAOYSA-N
XLogP3.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole (CID 72861053) is 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole is CCCCn1nc(C2CC2)nc1-c1ccc(OC)cc1OC.
What is the InChIKey of 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole?
The InChIKey is FVRABXXMQWPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-10-20-17(18-16(19-20)12-6-7-12)14-9-8-13(21-2)11-15(14)22-3/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole?
1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole has a molecular weight of 301.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 72861053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).