2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide

C32H38ClN5OS — CID 98419412

IUPAC2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
SMILESCCCC[C@@H](C)Cn1c(SCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C32H38ClN5OS/c1-5-6-10-24(4)21-37-31(25-13-15-26(33)16-14-25)35-36-32(37)40-22-30(39)34-27-17-19-29(20-18-27)38(23(2)3)28-11-8-7-9-12-28/h7-9,11-20,23-24H,5-6,10,21-22H2,1-4H3,(H,34,39)/t24-/m1/s1
InChIKeyOTOBDGWCMZHZRC-XMMPIXPASA-N
MW576.21 g/mol
LogP8.70
Rot. Bonds13

About 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide

2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide (PubChem CID 98419412) has the molecular formula C32H38ClN5OS and a molecular weight of 576.21 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
PubChem CID98419412
Molecular FormulaC32H38ClN5OS
Molecular Weight576.21 g/mol
Exact Mass575.25
IUPAC Name2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
SMILESCCCC[C@@H](C)Cn1c(SCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C32H38ClN5OS/c1-5-6-10-24(4)21-37-31(25-13-15-26(33)16-14-25)35-36-32(37)40-22-30(39)34-27-17-19-29(20-18-27)38(23(2)3)28-11-8-7-9-12-28/h7-9,11-20,23-24H,5-6,10,21-22H2,1-4H3,(H,34,39)/t24-/m1/s1
InChIKeyOTOBDGWCMZHZRC-XMMPIXPASA-N
XLogP8.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.21
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7197180
(2R)-2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7197212
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1316821
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
N-(4-bromophenyl)-2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100459
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232
N-(4-chlorophenyl)-2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371075
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093241
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1289343
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide (CID 98419412) is 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide is CCCC[C@@H](C)Cn1c(SCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
The InChIKey is OTOBDGWCMZHZRC-XMMPIXPASA-N. The full InChI is InChI=1S/C32H38ClN5OS/c1-5-6-10-24(4)21-37-31(25-13-15-26(33)16-14-25)35-36-32(37)40-22-30(39)34-27-17-19-29(20-18-27)38(23(2)3)28-11-8-7-9-12-28/h7-9,11-20,23-24H,5-6,10,21-22H2,1-4H3,(H,34,39)/t24-/m1/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide has a molecular weight of 576.21 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-[(2R)-2-methylhexyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide is sourced from PubChem (CID 98419412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).