1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole

C17H19ClN6O — CID 74244541

IUPAC1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1-n1nc(C2CC2)nc1CCc1nncn1C
InChIInChI=1S/C17H19ClN6O/c1-23-10-19-21-16(23)8-7-15-20-17(11-3-4-11)22-24(15)13-9-12(18)5-6-14(13)25-2/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyWKHYRUHMPVZIJK-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.72
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole

1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole (PubChem CID 74244541) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
PubChem CID74244541
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
SMILESCOc1ccc(Cl)cc1-n1nc(C2CC2)nc1CCc1nncn1C
InChIInChI=1S/C17H19ClN6O/c1-23-10-19-21-16(23)8-7-15-20-17(11-3-4-11)22-24(15)13-9-12(18)5-6-14(13)25-2/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeyWKHYRUHMPVZIJK-UHFFFAOYSA-N
XLogP2.72
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-chloro-2-methoxyphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50949058
2-[2-(4-chloro-2-methylphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethanamine
CID 98020555
6-chloro-2-[[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]pyridazin-3-one
CID 50951813
1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 70718993
3-(4-chlorophenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
CID 63332450
[1-(5-chloro-2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39365870
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111917514
1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 74241223
4-chloro-1-(5-chloro-2-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 104837476
1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4651494
1-(3-chloro-4-methoxyphenyl)-3-(4-methylcyclohexyl)-5-[[4-(trifluoromethyl)triazol-1-yl]methyl]-1,2,4-triazole
CID 166324104
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111917636

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole (CID 74244541) is 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole is COc1ccc(Cl)cc1-n1nc(C2CC2)nc1CCc1nncn1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole?
The InChIKey is WKHYRUHMPVZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-23-10-19-21-16(23)8-7-15-20-17(11-3-4-11)22-24(15)13-9-12(18)5-6-14(13)25-2/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole?
1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole has a molecular weight of 358.83 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 74244541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).