1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

C15H13ClF2N6O — CID 14697236

IUPAC1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1F)C1(n2cnc(Cl)n2)CC1
InChIInChI=1S/C15H13ClF2N6O/c16-13-20-9-24(22-13)14(3-4-14)15(25,6-23-8-19-7-21-23)11-2-1-10(17)5-12(11)18/h1-2,5,7-9,25H,3-4,6H2
InChIKeyRVWKLCXDUWZWNV-UHFFFAOYSA-N
MW366.76 g/mol
LogP1.88
Rot. Bonds5

About 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 14697236) has the molecular formula C15H13ClF2N6O and a molecular weight of 366.76 g/mol. Its IUPAC name is 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID14697236
Molecular FormulaC15H13ClF2N6O
Molecular Weight366.76 g/mol
Exact Mass366.08
IUPAC Name1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1F)C1(n2cnc(Cl)n2)CC1
InChIInChI=1S/C15H13ClF2N6O/c16-13-20-9-24(22-13)14(3-4-14)15(25,6-23-8-19-7-21-23)11-2-1-10(17)5-12(11)18/h1-2,5,7-9,25H,3-4,6H2
InChIKeyRVWKLCXDUWZWNV-UHFFFAOYSA-N
XLogP1.88
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)-1-[1-(2,4,6-trifluorophenoxy)cyclopropyl]ethanol
CID 122589725
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 14697236) is 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(F)cc1F)C1(n2cnc(Cl)n2)CC1.
What is the InChIKey of 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is RVWKLCXDUWZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N6O/c16-13-20-9-24(22-13)14(3-4-14)15(25,6-23-8-19-7-21-23)11-2-1-10(17)5-12(11)18/h1-2,5,7-9,25H,3-4,6H2.
What are the key properties of 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 366.76 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 14697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).