4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

C22H26N6O2S — CID 62705663

IUPAC4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H26N6O2S/c1-4-28-19(14-23-17-8-6-5-7-9-17)25-26-22(28)31-15-20(29)24-18-12-10-16(11-13-18)21(30)27(2)3/h5-13,23H,4,14-15H2,1-3H3,(H,24,29)
InChIKeyHXWODBIVTGXTOT-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.34
Rot. Bonds9

About 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 62705663) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID62705663
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C22H26N6O2S/c1-4-28-19(14-23-17-8-6-5-7-9-17)25-26-22(28)31-15-20(29)24-18-12-10-16(11-13-18)21(30)27(2)3/h5-13,23H,4,14-15H2,1-3H3,(H,24,29)
InChIKeyHXWODBIVTGXTOT-UHFFFAOYSA-N
XLogP3.34
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (CID 62705663) is 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is HXWODBIVTGXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-4-28-19(14-23-17-8-6-5-7-9-17)25-26-22(28)31-15-20(29)24-18-12-10-16(11-13-18)21(30)27(2)3/h5-13,23H,4,14-15H2,1-3H3,(H,24,29).
What are the key properties of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 438.56 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 62705663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).