4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide

C34H34N4O7S — CID 5311959

IUPAC4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(OC)c(OC)c4)n3-c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C34H34N4O7S/c1-40-26-14-11-23(17-29(26)43-4)32-36-37-34(38(32)25-13-16-28(42-3)31(19-25)45-6)46-20-21-7-9-22(10-8-21)33(39)35-24-12-15-27(41-2)30(18-24)44-5/h7-19H,20H2,1-6H3,(H,35,39)
InChIKeyDETMDXHEAGAGHT-UHFFFAOYSA-N
MW642.73 g/mol
LogP6.53
Rot. Bonds13

About 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide

4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide (PubChem CID 5311959) has the molecular formula C34H34N4O7S and a molecular weight of 642.73 g/mol. Its IUPAC name is 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide
PubChem CID5311959
Molecular FormulaC34H34N4O7S
Molecular Weight642.73 g/mol
Exact Mass642.21
IUPAC Name4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(OC)c(OC)c4)n3-c3ccc(OC)c(OC)c3)cc2)cc1OC
InChIInChI=1S/C34H34N4O7S/c1-40-26-14-11-23(17-29(26)43-4)32-36-37-34(38(32)25-13-16-28(42-3)31(19-25)45-6)46-20-21-7-9-22(10-8-21)33(39)35-24-12-15-27(41-2)30(18-24)44-5/h7-19H,20H2,1-6H3,(H,35,39)
InChIKeyDETMDXHEAGAGHT-UHFFFAOYSA-N
XLogP6.53
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 7149439
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 18873950
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenylbenzamide
CID 3641138
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
4-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-fluorophenyl)benzamide
CID 83289602
N-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810718
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hydroxybenzamide
CID 42881928
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide?
The IUPAC name of 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide (CID 5311959) is 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide.
What is the SMILES notation for 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide?
The canonical SMILES for 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3nnc(-c4ccc(OC)c(OC)c4)n3-c3ccc(OC)c(OC)c3)cc2)cc1OC.
What is the InChIKey of 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide?
The InChIKey is DETMDXHEAGAGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O7S/c1-40-26-14-11-23(17-29(26)43-4)32-36-37-34(38(32)25-13-16-28(42-3)31(19-25)45-6)46-20-21-7-9-22(10-8-21)33(39)35-24-12-15-27(41-2)30(18-24)44-5/h7-19H,20H2,1-6H3,(H,35,39).
What are the key properties of 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide?
4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide has a molecular weight of 642.73 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-bis(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3,4-dimethoxyphenyl)benzamide is sourced from PubChem (CID 5311959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).