4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C19H18N6O2S — CID 2001440

IUPAC4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccn1
InChIInChI=1S/C19H18N6O2S/c1-2-11-25-18(15-5-3-4-10-21-15)23-24-19(25)28-12-16(26)22-14-8-6-13(7-9-14)17(20)27/h2-10H,1,11-12H2,(H2,20,27)(H,22,26)
InChIKeyMEJSYILTANPNPI-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.36
Rot. Bonds8

About 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 2001440) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID2001440
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccn1
InChIInChI=1S/C19H18N6O2S/c1-2-11-25-18(15-5-3-4-10-21-15)23-24-19(25)28-12-16(26)22-14-8-6-13(7-9-14)17(20)27/h2-10H,1,11-12H2,(H2,20,27)(H,22,26)
InChIKeyMEJSYILTANPNPI-UHFFFAOYSA-N
XLogP2.36
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914
N-(4-bromo-3-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770571
4-[[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2552099
N-(2,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465543
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672
N-(4-acetylphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729922
N-(2-bromo-4,6-difluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2060929
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
N-(4-acetylphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732083
ethyl 4-[[2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2207204

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 2001440) is 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccn1.
What is the InChIKey of 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is MEJSYILTANPNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-2-11-25-18(15-5-3-4-10-21-15)23-24-19(25)28-12-16(26)22-14-8-6-13(7-9-14)17(20)27/h2-10H,1,11-12H2,(H2,20,27)(H,22,26).
What are the key properties of 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 394.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2001440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).