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

C17H18N6O2S2 — CID 7272910

IUPAC4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C17H18N6O2S2/c1-22(2)16(25)11-5-7-12(8-6-11)19-14(24)10-27-17-21-20-15(23(17)18)13-4-3-9-26-13/h3-9H,10,18H2,1-2H3,(H,19,24)
InChIKeyNVTUOUIRWZWOEJ-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.15
Rot. Bonds6

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

4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 7272910) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID7272910
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1
InChIInChI=1S/C17H18N6O2S2/c1-22(2)16(25)11-5-7-12(8-6-11)19-14(24)10-27-17-21-20-15(23(17)18)13-4-3-9-26-13/h3-9H,10,18H2,1-2H3,(H,19,24)
InChIKeyNVTUOUIRWZWOEJ-UHFFFAOYSA-N
XLogP2.15
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
N-{2-[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2231671
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207
2-[[5-[4-(1-Benzothiophene-2-carbonylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 57397275
N-hydroxy-4-[[5-(3-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 164610874
N-hydroxy-4-[[5-(5-methylthiophen-2-yl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 164618637
isopropyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1045984
N-(4-Acetyl-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653469
N-(4-ethylphenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1852895
2-((4-ET-5-(2-Thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1212914

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (CID 7272910) is 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)cc1.
What is the InChIKey of 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is NVTUOUIRWZWOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-22(2)16(25)11-5-7-12(8-6-11)19-14(24)10-27-17-21-20-15(23(17)18)13-4-3-9-26-13/h3-9H,10,18H2,1-2H3,(H,19,24).
What are the key properties of 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 402.51 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 7272910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).