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

C18H17N5O3S — CID 2574096

IUPAC4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H17N5O3S/c1-26-15-8-6-14(7-9-15)23-11-20-22-18(23)27-10-16(24)21-13-4-2-12(3-5-13)17(19)25/h2-9,11H,10H2,1H3,(H2,19,25)(H,21,24)
InChIKeyJZKVIQFIKMNINN-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.11
Rot. Bonds7

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

4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 2574096) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID2574096
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H17N5O3S/c1-26-15-8-6-14(7-9-15)23-11-20-22-18(23)27-10-16(24)21-13-4-2-12(3-5-13)17(19)25/h2-9,11H,10H2,1H3,(H2,19,25)(H,21,24)
InChIKeyJZKVIQFIKMNINN-UHFFFAOYSA-N
XLogP2.11
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 2574096) is 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is COc1ccc(-n2cnnc2SCC(=O)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is JZKVIQFIKMNINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-26-15-8-6-14(7-9-15)23-11-20-22-18(23)27-10-16(24)21-13-4-2-12(3-5-13)17(19)25/h2-9,11H,10H2,1H3,(H2,19,25)(H,21,24).
What are the key properties of 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 383.43 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2574096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).