5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

C16H18ClN5O2S — CID 33258356

IUPAC5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2nc(CC(C)C)no2)n[nH]1
InChIInChI=1S/C16H18ClN5O2S/c1-9(2)6-13-18-14(24-22-13)8-25-16-19-15(20-21-16)11-7-10(17)4-5-12(11)23-3/h4-5,7,9H,6,8H2,1-3H3,(H,19,20,21)
InChIKeyVVKATTCCWWDMKS-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.01
Rot. Bonds7

About 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 33258356) has the molecular formula C16H18ClN5O2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID33258356
Molecular FormulaC16H18ClN5O2S
Molecular Weight379.87 g/mol
Exact Mass379.09
IUPAC Name5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-c1nc(SCc2nc(CC(C)C)no2)n[nH]1
InChIInChI=1S/C16H18ClN5O2S/c1-9(2)6-13-18-14(24-22-13)8-25-16-19-15(20-21-16)11-7-10(17)4-5-12(11)23-3/h4-5,7,9H,6,8H2,1-3H3,(H,19,20,21)
InChIKeyVVKATTCCWWDMKS-UHFFFAOYSA-N
XLogP4.01
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17420499
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982510
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43243210
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 27921021
3-tert-butyl-5-[(1R)-1-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31530771
3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708321
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1-phenylbutyl)acetamide
CID 134014689
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7982235
5-(5-chloro-2-methoxyphenyl)-3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 112786227
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 33258356) is 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is COc1ccc(Cl)cc1-c1nc(SCc2nc(CC(C)C)no2)n[nH]1.
What is the InChIKey of 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is VVKATTCCWWDMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S/c1-9(2)6-13-18-14(24-22-13)8-25-16-19-15(20-21-16)11-7-10(17)4-5-12(11)23-3/h4-5,7,9H,6,8H2,1-3H3,(H,19,20,21).
What are the key properties of 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 379.87 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 33258356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).