3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol

C14H16ClN3OS — CID 166241879

IUPAC3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol
SMILESOC1(Cc2cn(Cc3cccc(Cl)c3)nn2)CCSC1
InChIInChI=1S/C14H16ClN3OS/c15-12-3-1-2-11(6-12)8-18-9-13(16-17-18)7-14(19)4-5-20-10-14/h1-3,6,9,19H,4-5,7-8,10H2
InChIKeyZSCQCRYJYSXYCC-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.39
Rot. Bonds4

About 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol

3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol (PubChem CID 166241879) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol
PubChem CID166241879
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol
SMILESOC1(Cc2cn(Cc3cccc(Cl)c3)nn2)CCSC1
InChIInChI=1S/C14H16ClN3OS/c15-12-3-1-2-11(6-12)8-18-9-13(16-17-18)7-14(19)4-5-20-10-14/h1-3,6,9,19H,4-5,7-8,10H2
InChIKeyZSCQCRYJYSXYCC-UHFFFAOYSA-N
XLogP2.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol
CID 154843583
N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66193798
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451
3-[(3-chlorophenyl)methyl]thietan-3-ol
CID 83689574
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanol
CID 81444396
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-N,N-dimethyl-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301300
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
[1-[(3-aminophenyl)methyl]triazol-4-yl]methanol
CID 67516075
3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
CID 97028633
1,4-dibenzyltriazole
CID 56663361

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol?
The IUPAC name of 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol (CID 166241879) is 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol is OC1(Cc2cn(Cc3cccc(Cl)c3)nn2)CCSC1.
What is the InChIKey of 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol?
The InChIKey is ZSCQCRYJYSXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-12-3-1-2-11(6-12)8-18-9-13(16-17-18)7-14(19)4-5-20-10-14/h1-3,6,9,19H,4-5,7-8,10H2.
What are the key properties of 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol?
3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol has a molecular weight of 309.82 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]thiolan-3-ol is sourced from PubChem (CID 166241879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).