(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide

C26H26ClN5OS — CID 40649987

IUPAC(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
SMILESCCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26ClN5OS/c1-3-31-24(18-28-23-17-11-10-16-22(23)27)29-30-26(31)34-19(2)25(33)32(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3/t19-/m1/s1
InChIKeyPTVIGHBIHXAWFU-LJQANCHMSA-N
MW492.05 g/mol
LogP6.41
Rot. Bonds9

About (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide

(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide (PubChem CID 40649987) has the molecular formula C26H26ClN5OS and a molecular weight of 492.05 g/mol. Its IUPAC name is (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
PubChem CID40649987
Molecular FormulaC26H26ClN5OS
Molecular Weight492.05 g/mol
Exact Mass491.15
IUPAC Name(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
SMILESCCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26ClN5OS/c1-3-31-24(18-28-23-17-11-10-16-22(23)27)29-30-26(31)34-19(2)25(33)32(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3/t19-/m1/s1
InChIKeyPTVIGHBIHXAWFU-LJQANCHMSA-N
XLogP6.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.05
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide with MolForge

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Related Compounds

(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1151848
2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3140232
2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138558
(2R)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylpropanamide
CID 40649984
(2R)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40649999
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 40614348
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
2-[[4-ethyl-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3167447
N-(4-acetylphenyl)-2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3138555
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The IUPAC name of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide (CID 40649987) is (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide.
What is the SMILES notation for (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The canonical SMILES for (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide is CCn1c(CNc2ccccc2Cl)nnc1S[C@H](C)C(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The InChIKey is PTVIGHBIHXAWFU-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26ClN5OS/c1-3-31-24(18-28-23-17-11-10-16-22(23)27)29-30-26(31)34-19(2)25(33)32(20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,19,28H,3,18H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide has a molecular weight of 492.05 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide is sourced from PubChem (CID 40649987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).