5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide

C19H18N6O3S — CID 4851485

IUPAC5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
SMILESCc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1-c1ccccc1
InChIInChI=1S/C19H18N6O3S/c1-11-23-24-19(25(11)15-5-3-2-4-6-15)29-10-16(26)22-14-8-12(17(20)27)7-13(9-14)18(21)28/h2-9H,10H2,1H3,(H2,20,27)(H2,21,28)(H,22,26)
InChIKeyHUHDGDMLJRAKMJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.50
Rot. Bonds7

About 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide

5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide (PubChem CID 4851485) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
PubChem CID4851485
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
SMILESCc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1-c1ccccc1
InChIInChI=1S/C19H18N6O3S/c1-11-23-24-19(25(11)15-5-3-2-4-6-15)29-10-16(26)22-14-8-12(17(20)27)7-13(9-14)18(21)28/h2-9H,10H2,1H3,(H2,20,27)(H2,21,28)(H,22,26)
InChIKeyHUHDGDMLJRAKMJ-UHFFFAOYSA-N
XLogP1.50
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
4-(3,5-dimethyl-1,2,4-triazol-4-yl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 16031691
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
2-[(5-benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-(phenylacetyl)acetohydrazide
CID 1130192
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide (CID 4851485) is 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide is Cc1nnc(SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)n1-c1ccccc1.
What is the InChIKey of 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
The InChIKey is HUHDGDMLJRAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-11-23-24-19(25(11)15-5-3-2-4-6-15)29-10-16(26)22-14-8-12(17(20)27)7-13(9-14)18(21)28/h2-9H,10H2,1H3,(H2,20,27)(H2,21,28)(H,22,26).
What are the key properties of 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide?
5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 410.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 4851485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).