3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole

C20H18Cl2FN3 — CID 59216250

IUPAC3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(-c2cc(Cl)cc(Cl)c2)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H18Cl2FN3/c1-12(2)26-18(13-9-15(21)11-16(22)10-13)24-25-19(26)20(7-8-20)14-3-5-17(23)6-4-14/h3-6,9-12H,7-8H2,1-2H3
InChIKeyKIHQSGWJTJOAML-UHFFFAOYSA-N
MW390.29 g/mol
LogP6.05
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole

3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 59216250) has the molecular formula C20H18Cl2FN3 and a molecular weight of 390.29 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID59216250
Molecular FormulaC20H18Cl2FN3
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(-c2cc(Cl)cc(Cl)c2)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H18Cl2FN3/c1-12(2)26-18(13-9-15(21)11-16(22)10-13)24-25-19(26)20(7-8-20)14-3-5-17(23)6-4-14/h3-6,9-12H,7-8H2,1-2H3
InChIKeyKIHQSGWJTJOAML-UHFFFAOYSA-N
XLogP6.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]acetamide
CID 59216065
3-(2-chloro-4-fluorophenyl)-4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazole;hydrochloride
CID 162314574
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenoxy]ethanol
CID 59216099
3-[1-(4-chlorophenyl)cyclopropyl]-6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 24831897
4-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]morpholine
CID 59216265
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
2-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]anilino]acetamide
CID 59216239
3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
CID 114019059
N-[3-chloro-4-[5-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-N-(2-hydroxyethyl)formamide
CID 143046748
4-cyclopropyl-3-[1-(4-fluorophenyl)cyclobutyl]-5-(1-methylcyclopropyl)-1,2,4-triazole
CID 10018360
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole (CID 59216250) is 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(-c2cc(Cl)cc(Cl)c2)nnc1C1(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is KIHQSGWJTJOAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3/c1-12(2)26-18(13-9-15(21)11-16(22)10-13)24-25-19(26)20(7-8-20)14-3-5-17(23)6-4-14/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole?
3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 390.29 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 59216250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).