1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

C17H16ClN3OS — CID 90242659

IUPAC1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(-c2cccs2)cc1Cl)C1CC1
InChIInChI=1S/C17H16ClN3OS/c18-15-8-12(16-2-1-7-23-16)3-6-14(15)17(22,13-4-5-13)9-21-11-19-10-20-21/h1-3,6-8,10-11,13,22H,4-5,9H2
InChIKeySRWBLFFITNQHRY-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.96
Rot. Bonds5

About 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol

1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 90242659) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID90242659
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(-c2cccs2)cc1Cl)C1CC1
InChIInChI=1S/C17H16ClN3OS/c18-15-8-12(16-2-1-7-23-16)3-6-14(15)17(22,13-4-5-13)9-21-11-19-10-20-21/h1-3,6-8,10-11,13,22H,4-5,9H2
InChIKeySRWBLFFITNQHRY-UHFFFAOYSA-N
XLogP3.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol with MolForge

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Related Compounds

1-[2-chloro-4-(4-methylphenyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 118528634
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90241007
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol
CID 118560094
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 160590223
(1R)-1-(2,4-dichlorophenyl)-1-[(2R)-thiolan-2-yl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14667252
1-(2,4-dichlorophenyl)-1-(oxolan-2-yl)-2-(1,2,4-triazol-1-yl)ethanol
CID 67832759
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
1-(2-chlorophenyl)-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 163284355
(1R)-1-cyclohexyl-1-pyridin-2-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 92754326
3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol (CID 90242659) is 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(-c2cccs2)cc1Cl)C1CC1.
What is the InChIKey of 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is SRWBLFFITNQHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-15-8-12(16-2-1-7-23-16)3-6-14(15)17(22,13-4-5-13)9-21-11-19-10-20-21/h1-3,6-8,10-11,13,22H,4-5,9H2.
What are the key properties of 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol?
1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 345.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-thiophen-2-ylphenyl)-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 90242659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).