1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol

C11H12ClN3OS — CID 20980066

IUPAC1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol
SMILESCC(O)c1ccc(Cl)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H12ClN3OS/c1-7(16)10-3-2-9(12)4-8(10)5-17-11-13-6-14-15-11/h2-4,6-7,16H,5H2,1H3,(H,13,14,15)
InChIKeyIAFLIKKMQQYBOW-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.80
Rot. Bonds4

About 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol

1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol (PubChem CID 20980066) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol
PubChem CID20980066
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol
SMILESCC(O)c1ccc(Cl)cc1CSc1ncn[nH]1
InChIInChI=1S/C11H12ClN3OS/c1-7(16)10-3-2-9(12)4-8(10)5-17-11-13-6-14-15-11/h2-4,6-7,16H,5H2,1H3,(H,13,14,15)
InChIKeyIAFLIKKMQQYBOW-UHFFFAOYSA-N
XLogP2.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48923435
2-[5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 114865862
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 56583064
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 7784934
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 94195078
N-methyl-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467120
3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
CID 62885118
2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine
CID 130536302

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol?
The IUPAC name of 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol (CID 20980066) is 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol.
What is the SMILES notation for 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol?
The canonical SMILES for 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol is CC(O)c1ccc(Cl)cc1CSc1ncn[nH]1.
What is the InChIKey of 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol?
The InChIKey is IAFLIKKMQQYBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-7(16)10-3-2-9(12)4-8(10)5-17-11-13-6-14-15-11/h2-4,6-7,16H,5H2,1H3,(H,13,14,15).
What are the key properties of 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol?
1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol has a molecular weight of 269.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol is sourced from PubChem (CID 20980066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).