4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C18H15ClN3O2S- — CID 7951794

IUPAC4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O2S/c1-2-22-16(14-4-3-5-15(19)10-14)20-21-18(22)25-11-12-6-8-13(9-7-12)17(23)24/h3-10H,2,11H2,1H3,(H,23,24)/p-1
InChIKeyJNURLGKZJIVVHS-UHFFFAOYSA-M
MW372.86 g/mol
LogP3.27
Rot. Bonds6

About 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 7951794) has the molecular formula C18H15ClN3O2S- and a molecular weight of 372.86 g/mol. Its IUPAC name is 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID7951794
Molecular FormulaC18H15ClN3O2S-
Molecular Weight372.86 g/mol
Exact Mass372.06
IUPAC Name4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O2S/c1-2-22-16(14-4-3-5-15(19)10-14)20-21-18(22)25-11-12-6-8-13(9-7-12)17(23)24/h3-10H,2,11H2,1H3,(H,23,24)/p-1
InChIKeyJNURLGKZJIVVHS-UHFFFAOYSA-M
XLogP3.27
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

4-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708382
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
1-[3-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7724073
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 17381684
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7722235
3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 8708340
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 7951794) is 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2ccc(C(=O)[O-])cc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is JNURLGKZJIVVHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClN3O2S/c1-2-22-16(14-4-3-5-15(19)10-14)20-21-18(22)25-11-12-6-8-13(9-7-12)17(23)24/h3-10H,2,11H2,1H3,(H,23,24)/p-1.
What are the key properties of 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 372.86 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7951794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).