N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

C23H25Cl2N5O2S — CID 126060944

IUPACN-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)C(C)C)c1
InChIInChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)15-7-5-6-14(3)10-15)21-28-29-23(30(21)4)33-12-19(31)26-18-11-16(24)8-9-17(18)25/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m1/s1
InChIKeyBLABPBRKYQVBFJ-HXUWFJFHSA-N
MW506.46 g/mol
LogP5.29
Rot. Bonds8

About N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 126060944) has the molecular formula C23H25Cl2N5O2S and a molecular weight of 506.46 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
PubChem CID126060944
Molecular FormulaC23H25Cl2N5O2S
Molecular Weight506.46 g/mol
Exact Mass505.11
IUPAC NameN-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)C(C)C)c1
InChIInChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)15-7-5-6-14(3)10-15)21-28-29-23(30(21)4)33-12-19(31)26-18-11-16(24)8-9-17(18)25/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m1/s1
InChIKeyBLABPBRKYQVBFJ-HXUWFJFHSA-N
XLogP5.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide with MolForge

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Related Compounds

N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 4138074
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126160223
N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126168628
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126060181
N-[(1R)-1-[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126067723
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063156
N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126062117
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155116
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126065501
N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063278
N-[1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2942028
3,4-dichloro-N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126357546

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 126060944) is N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)C(C)C)c1.
What is the InChIKey of N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
The InChIKey is BLABPBRKYQVBFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2S/c1-13(2)20(27-22(32)15-7-5-6-14(3)10-15)21-28-29-23(30(21)4)33-12-19(31)26-18-11-16(24)8-9-17(18)25/h5-11,13,20H,12H2,1-4H3,(H,26,31)(H,27,32)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 506.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 126060944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).