4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C17H17N5O3S — CID 1264896

IUPAC4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccco1
InChIInChI=1S/C17H17N5O3S/c1-2-22-16(13-4-3-9-25-13)20-21-17(22)26-10-14(23)19-12-7-5-11(6-8-12)15(18)24/h3-9H,2,10H2,1H3,(H2,18,24)(H,19,23)
InChIKeyLTUYKMWRPFSPTM-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.39
Rot. Bonds7

About 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 1264896) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID1264896
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccco1
InChIInChI=1S/C17H17N5O3S/c1-2-22-16(13-4-3-9-25-13)20-21-17(22)26-10-14(23)19-12-7-5-11(6-8-12)15(18)24/h3-9H,2,10H2,1H3,(H2,18,24)(H,19,23)
InChIKeyLTUYKMWRPFSPTM-UHFFFAOYSA-N
XLogP2.39
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 1264896) is 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccco1.
What is the InChIKey of 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is LTUYKMWRPFSPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-2-22-16(13-4-3-9-25-13)20-21-17(22)26-10-14(23)19-12-7-5-11(6-8-12)15(18)24/h3-9H,2,10H2,1H3,(H2,18,24)(H,19,23).
What are the key properties of 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 371.42 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 1264896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).