4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C17H16N4O2S — CID 17396320

IUPAC4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1ccc(-c2nc(SCc3ccc(C(N)=O)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-8-6-13(7-9-14)16-19-17(21-20-16)24-10-11-2-4-12(5-3-11)15(18)22/h2-9H,10H2,1H3,(H2,18,22)(H,19,20,21)
InChIKeySUEWADFANHYOCD-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.87
Rot. Bonds6

About 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 17396320) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID17396320
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESCOc1ccc(-c2nc(SCc3ccc(C(N)=O)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-14-8-6-13(7-9-14)16-19-17(21-20-16)24-10-11-2-4-12(5-3-11)15(18)22/h2-9H,10H2,1H3,(H2,18,22)(H,19,20,21)
InChIKeySUEWADFANHYOCD-UHFFFAOYSA-N
XLogP2.87
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 17396320) is 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is COc1ccc(-c2nc(SCc3ccc(C(N)=O)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is SUEWADFANHYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-14-8-6-13(7-9-14)16-19-17(21-20-16)24-10-11-2-4-12(5-3-11)15(18)22/h2-9H,10H2,1H3,(H2,18,22)(H,19,20,21).
What are the key properties of 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 340.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 17396320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).