5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole

C14H16ClN3OS — CID 47096485

IUPAC5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESClc1ccc(-c2nc(SCC3CCCCO3)n[nH]2)cc1
InChIInChI=1S/C14H16ClN3OS/c15-11-6-4-10(5-7-11)13-16-14(18-17-13)20-9-12-3-1-2-8-19-12/h4-7,12H,1-3,8-9H2,(H,16,17,18)
InChIKeyORTMNQRSYIGRGQ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.79
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole

5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 47096485) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
PubChem CID47096485
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole
SMILESClc1ccc(-c2nc(SCC3CCCCO3)n[nH]2)cc1
InChIInChI=1S/C14H16ClN3OS/c15-11-6-4-10(5-7-11)13-16-14(18-17-13)20-9-12-3-1-2-8-19-12/h4-7,12H,1-3,8-9H2,(H,16,17,18)
InChIKeyORTMNQRSYIGRGQ-UHFFFAOYSA-N
XLogP3.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxolan-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 4257341
(3R)-3-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 35989027
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 97185478
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 35052035
(2S)-4-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]morpholin-4-ium
CID 8529095
3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8535952
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17441890
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2668191
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 94192131
3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 34793737
5-(oxolan-2-ylmethylsulfanyl)-2H-tetrazole
CID 130639077

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole (CID 47096485) is 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole is Clc1ccc(-c2nc(SCC3CCCCO3)n[nH]2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is ORTMNQRSYIGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-11-6-4-10(5-7-11)13-16-14(18-17-13)20-9-12-3-1-2-8-19-12/h4-7,12H,1-3,8-9H2,(H,16,17,18).
What are the key properties of 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole?
5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 309.82 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(oxan-2-ylmethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 47096485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).