methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H22ClN5O4S — CID 126355812

IUPACmethyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C23H22ClN5O4S/c1-3-12-29-19(13-25-21(31)15-8-10-16(24)11-9-15)27-28-23(29)34-14-20(30)26-18-7-5-4-6-17(18)22(32)33-2/h3-11H,1,12-14H2,2H3,(H,25,31)(H,26,30)
InChIKeySIJFFNAOYZXTMR-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.56
Rot. Bonds10

About methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126355812) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126355812
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Namemethyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C23H22ClN5O4S/c1-3-12-29-19(13-25-21(31)15-8-10-16(24)11-9-15)27-28-23(29)34-14-20(30)26-18-7-5-4-6-17(18)22(32)33-2/h3-11H,1,12-14H2,2H3,(H,25,31)(H,26,30)
InChIKeySIJFFNAOYZXTMR-UHFFFAOYSA-N
XLogP3.56
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358678
methyl 2-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126355867
4-chloro-N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126359976
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
N-[[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360125
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126348874
4-chloro-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126369593
N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126348803
N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126366276
N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126348418
4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 3969546
3,4-dichloro-N-[[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126355812) is methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is SIJFFNAOYZXTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-3-12-29-19(13-25-21(31)15-8-10-16(24)11-9-15)27-28-23(29)34-14-20(30)26-18-7-5-4-6-17(18)22(32)33-2/h3-11H,1,12-14H2,2H3,(H,25,31)(H,26,30).
What are the key properties of methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 499.98 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-[[(4-chlorobenzoyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126355812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).