2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H24ClN5O2S — CID 126350751

IUPAC2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H24ClN5O2S/c1-4-12-29-21(16(3)25-22(31)18-10-5-6-11-19(18)24)27-28-23(29)32-14-20(30)26-17-9-7-8-15(2)13-17/h4-11,13,16H,1,12,14H2,2-3H3,(H,25,31)(H,26,30)/t16-/m1/s1
InChIKeyKMCDDECQANQFBP-MRXNPFEDSA-N
MW470.00 g/mol
LogP4.65
Rot. Bonds9

About 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126350751) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126350751
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H24ClN5O2S/c1-4-12-29-21(16(3)25-22(31)18-10-5-6-11-19(18)24)27-28-23(29)32-14-20(30)26-17-9-7-8-15(2)13-17/h4-11,13,16H,1,12,14H2,2-3H3,(H,25,31)(H,26,30)/t16-/m1/s1
InChIKeyKMCDDECQANQFBP-MRXNPFEDSA-N
XLogP4.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.00
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R)-3-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
CID 126370945
2-chloro-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126364889
2-chloro-N-[(1R)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360519
propan-2-yl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359605
2-chloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361145
2-chloro-N-[(1S)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126357950
2,4-dichloro-N-[(1R)-2-methyl-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126351164
N-(3-methylphenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717216
N-[(1S)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126354503
2,4-dichloro-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379490
2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124559222
2,4-dichloro-N-[(1S)-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124559229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126350751) is 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is KMCDDECQANQFBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-4-12-29-21(16(3)25-22(31)18-10-5-6-11-19(18)24)27-28-23(29)32-14-20(30)26-17-9-7-8-15(2)13-17/h4-11,13,16H,1,12,14H2,2-3H3,(H,25,31)(H,26,30)/t16-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 470.00 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126350751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).