4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

C18H18N6O3S — CID 2365961

IUPAC4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C18H18N6O3S/c1-27-14-5-3-2-4-13(14)21-16(26)11-6-8-12(9-7-11)20-15(25)10-28-18-22-17(19)23-24-18/h2-9H,10H2,1H3,(H,20,25)(H,21,26)(H3,19,22,23,24)
InChIKeyXEFPFHPXFBYARL-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.38
Rot. Bonds7

About 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 2365961) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID2365961
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C18H18N6O3S/c1-27-14-5-3-2-4-13(14)21-16(26)11-6-8-12(9-7-11)20-15(25)10-28-18-22-17(19)23-24-18/h2-9H,10H2,1H3,(H,20,25)(H,21,26)(H3,19,22,23,24)
InChIKeyXEFPFHPXFBYARL-UHFFFAOYSA-N
XLogP2.38
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 2365961) is 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is XEFPFHPXFBYARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-27-14-5-3-2-4-13(14)21-16(26)11-6-8-12(9-7-11)20-15(25)10-28-18-22-17(19)23-24-18/h2-9H,10H2,1H3,(H,20,25)(H,21,26)(H3,19,22,23,24).
What are the key properties of 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 398.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 2365961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).