3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide

C26H23Cl3N4O2S — CID 19085349

IUPAC3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CNC(=O)c3ccc(Cl)c(Cl)c3)nnc2C(C)C)s1
InChIInChI=1S/C26H23Cl3N4O2S/c1-4-16-12-18(23(34)17-7-5-6-8-19(17)27)26(36-16)33-22(31-32-24(33)14(2)3)13-30-25(35)15-9-10-20(28)21(29)11-15/h5-12,14H,4,13H2,1-3H3,(H,30,35)
InChIKeyYFOPVUXPVBXGMR-UHFFFAOYSA-N
MW561.92 g/mol
LogP7.14
Rot. Bonds8

About 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide

3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 19085349) has the molecular formula C26H23Cl3N4O2S and a molecular weight of 561.92 g/mol. Its IUPAC name is 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID19085349
Molecular FormulaC26H23Cl3N4O2S
Molecular Weight561.92 g/mol
Exact Mass560.06
IUPAC Name3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CNC(=O)c3ccc(Cl)c(Cl)c3)nnc2C(C)C)s1
InChIInChI=1S/C26H23Cl3N4O2S/c1-4-16-12-18(23(34)17-7-5-6-8-19(17)27)26(36-16)33-22(31-32-24(33)14(2)3)13-30-25(35)15-9-10-20(28)21(29)11-15/h5-12,14H,4,13H2,1-3H3,(H,30,35)
InChIKeyYFOPVUXPVBXGMR-UHFFFAOYSA-N
XLogP7.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.92
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide (CID 19085349) is 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide is CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CNC(=O)c3ccc(Cl)c(Cl)c3)nnc2C(C)C)s1.
What is the InChIKey of 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is YFOPVUXPVBXGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl3N4O2S/c1-4-16-12-18(23(34)17-7-5-6-8-19(17)27)26(36-16)33-22(31-32-24(33)14(2)3)13-30-25(35)15-9-10-20(28)21(29)11-15/h5-12,14H,4,13H2,1-3H3,(H,30,35).
What are the key properties of 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 561.92 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 19085349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).