propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H27Cl2N5O4S — CID 126175664

IUPACpropyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1
InChIInChI=1S/C25H27Cl2N5O4S/c1-4-10-36-24(35)15-6-5-7-17(11-15)28-20(33)13-37-25-30-22(31-32-25)21(14(2)3)29-23(34)18-9-8-16(26)12-19(18)27/h5-9,11-12,14,21H,4,10,13H2,1-3H3,(H,28,33)(H,29,34)(H,30,31,32)/t21-/m0/s1
InChIKeyPYVKEMUDYMOKTD-NRFANRHFSA-N
MW564.50 g/mol
LogP5.54
Rot. Bonds11

About propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126175664) has the molecular formula C25H27Cl2N5O4S and a molecular weight of 564.50 g/mol. Its IUPAC name is propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126175664
Molecular FormulaC25H27Cl2N5O4S
Molecular Weight564.50 g/mol
Exact Mass563.12
IUPAC Namepropyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1
InChIInChI=1S/C25H27Cl2N5O4S/c1-4-10-36-24(35)15-6-5-7-17(11-15)28-20(33)13-37-25-30-22(31-32-25)21(14(2)3)29-23(34)18-9-8-16(26)12-19(18)27/h5-9,11-12,14,21H,4,10,13H2,1-3H3,(H,28,33)(H,29,34)(H,30,31,32)/t21-/m0/s1
InChIKeyPYVKEMUDYMOKTD-NRFANRHFSA-N
XLogP5.54
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126157039
2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126175870
2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126170608
2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126168516
ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126160983
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126360717
propyl 3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361497
methyl 3-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126348517
N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126165908
propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
propyl 3-[[2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21378726
methyl 3-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21382921

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126175664) is propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1.
What is the InChIKey of propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PYVKEMUDYMOKTD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4S/c1-4-10-36-24(35)15-6-5-7-17(11-15)28-20(33)13-37-25-30-22(31-32-25)21(14(2)3)29-23(34)18-9-8-16(26)12-19(18)27/h5-9,11-12,14,21H,4,10,13H2,1-3H3,(H,28,33)(H,29,34)(H,30,31,32)/t21-/m0/s1.
What are the key properties of propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 564.50 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126175664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).