3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole

C18H25N3 — CID 175613552

IUPAC3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole
SMILESC=C(c1n[nH]c(CCC(C)C2CC=CC=C2C)n1)C1CC1
InChIInChI=1S/C18H25N3/c1-12-6-4-5-7-16(12)13(2)8-11-17-19-18(21-20-17)14(3)15-9-10-15/h4-6,13,15-16H,3,7-11H2,1-2H3,(H,19,20,21)
InChIKeyFLAWCUNPMBPXQC-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.32
Rot. Bonds6

About 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole

3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole (PubChem CID 175613552) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole
PubChem CID175613552
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole
SMILESC=C(c1n[nH]c(CCC(C)C2CC=CC=C2C)n1)C1CC1
InChIInChI=1S/C18H25N3/c1-12-6-4-5-7-16(12)13(2)8-11-17-19-18(21-20-17)14(3)15-9-10-15/h4-6,13,15-16H,3,7-11H2,1-2H3,(H,19,20,21)
InChIKeyFLAWCUNPMBPXQC-UHFFFAOYSA-N
XLogP4.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole (CID 175613552) is 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole is C=C(c1n[nH]c(CCC(C)C2CC=CC=C2C)n1)C1CC1.
What is the InChIKey of 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole?
The InChIKey is FLAWCUNPMBPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-12-6-4-5-7-16(12)13(2)8-11-17-19-18(21-20-17)14(3)15-9-10-15/h4-6,13,15-16H,3,7-11H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole?
3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole has a molecular weight of 283.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole is sourced from PubChem (CID 175613552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).