4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide

C15H17ClN4OS — CID 3346295

IUPAC4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C15H17ClN4OS/c1-3-9-22-15-19-18-13(20(15)4-2)10-17-14(21)11-5-7-12(16)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H,17,21)
InChIKeySLEYGBSGUILAFB-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.16
Rot. Bonds7

About 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide

4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 3346295) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID3346295
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESC=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C15H17ClN4OS/c1-3-9-22-15-19-18-13(20(15)4-2)10-17-14(21)11-5-7-12(16)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H,17,21)
InChIKeySLEYGBSGUILAFB-UHFFFAOYSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
1-(4-Chloro-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 649562
N-(2-{5-[(3,4-dichlorobenzyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
CID 2213734
3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2224203
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
N-({4-allyl-5-[(2,4-dichlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 2958781
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 4316236
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497700
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736
N-{[5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
CID 6500179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 3346295) is 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is C=CCSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1CC.
What is the InChIKey of 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is SLEYGBSGUILAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-3-9-22-15-19-18-13(20(15)4-2)10-17-14(21)11-5-7-12(16)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H,17,21).
What are the key properties of 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 336.85 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 3346295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).