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

C19H17ClN3O3S- — CID 8708340

IUPAC3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2cccc(C(=O)[O-])c2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-3-23-17(15-10-14(20)7-8-16(15)26-2)21-22-19(23)27-11-12-5-4-6-13(9-12)18(24)25/h4-10H,3,11H2,1-2H3,(H,24,25)/p-1
InChIKeyIPXOZXRRRLFTAP-UHFFFAOYSA-M
MW402.88 g/mol
LogP3.28
Rot. Bonds7

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

3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 8708340) has the molecular formula C19H17ClN3O3S- and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID8708340
Molecular FormulaC19H17ClN3O3S-
Molecular Weight402.88 g/mol
Exact Mass402.07
IUPAC Name3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCn1c(SCc2cccc(C(=O)[O-])c2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H18ClN3O3S/c1-3-23-17(15-10-14(20)7-8-16(15)26-2)21-22-19(23)27-11-12-5-4-6-13(9-12)18(24)25/h4-10H,3,11H2,1-2H3,(H,24,25)/p-1
InChIKeyIPXOZXRRRLFTAP-UHFFFAOYSA-M
XLogP3.28
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
3-(5-chloro-2-methoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19731678
4-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7951794
3-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 8708347
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 92645339
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
4-ethyl-3-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 3641869
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 92645336
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 8708340) is 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCn1c(SCc2cccc(C(=O)[O-])c2)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is IPXOZXRRRLFTAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18ClN3O3S/c1-3-23-17(15-10-14(20)7-8-16(15)26-2)21-22-19(23)27-11-12-5-4-6-13(9-12)18(24)25/h4-10H,3,11H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 402.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 8708340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).