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

C18H16ClN3O2S — CID 1261069

IUPAC4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-2-22-16(13-7-9-15(19)10-8-13)20-21-18(22)25-11-12-3-5-14(6-4-12)17(23)24/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyMTQKXKNXRIWCIL-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.61
Rot. Bonds6

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

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 1261069) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID1261069
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O2S/c1-2-22-16(13-7-9-15(19)10-8-13)20-21-18(22)25-11-12-3-5-14(6-4-12)17(23)24/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyMTQKXKNXRIWCIL-UHFFFAOYSA-N
XLogP4.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 1261069) is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is CCn1c(SCc2ccc(C(=O)O)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is MTQKXKNXRIWCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-2-22-16(13-7-9-15(19)10-8-13)20-21-18(22)25-11-12-3-5-14(6-4-12)17(23)24/h3-10H,2,11H2,1H3,(H,23,24).
What are the key properties of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 373.87 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1261069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).