2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide

C25H27ClN4O2S — CID 2215280

IUPAC2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O2S/c1-4-14-30-23(28-29-25(30)33-16-22(31)18-10-6-5-7-11-18)21(15-17(2)3)27-24(32)19-12-8-9-13-20(19)26/h4-13,17,21H,1,14-16H2,2-3H3,(H,27,32)/t21-/m0/s1
InChIKeyYEZCFZZTQRVOAL-NRFANRHFSA-N
MW483.04 g/mol
LogP5.61
Rot. Bonds11

About 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide

2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide (PubChem CID 2215280) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide
PubChem CID2215280
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC Name2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O2S/c1-4-14-30-23(28-29-25(30)33-16-22(31)18-10-6-5-7-11-18)21(15-17(2)3)27-24(32)19-12-8-9-13-20(19)26/h4-13,17,21H,1,14-16H2,2-3H3,(H,27,32)/t21-/m0/s1
InChIKeyYEZCFZZTQRVOAL-NRFANRHFSA-N
XLogP5.61
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126362063
2-chloro-N-[(1S)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126352143
2-chloro-N-[(1R)-1-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126352147
N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 94858975
2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362249
2-chloro-N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126363663
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-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126363665
2-chloro-N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126357580
2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359370
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-3-methylbutyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370816
N-[(1S)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126365513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide?
The IUPAC name of 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide (CID 2215280) is 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide is C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide?
The InChIKey is YEZCFZZTQRVOAL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-4-14-30-23(28-29-25(30)33-16-22(31)18-10-6-5-7-11-18)21(15-17(2)3)27-24(32)19-12-8-9-13-20(19)26/h4-13,17,21H,1,14-16H2,2-3H3,(H,27,32)/t21-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide?
2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide has a molecular weight of 483.04 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-3-methyl-1-(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)butyl]benzamide is sourced from PubChem (CID 2215280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).