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

C31H29N5OS — CID 40614348

IUPAC(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
SMILESCc1cccc(NCc2nnc(S[C@H](C)C(=O)N(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C31H29N5OS/c1-23-13-12-14-25(21-23)32-22-29-33-34-31(36(29)28-19-10-5-11-20-28)38-24(2)30(37)35(26-15-6-3-7-16-26)27-17-8-4-9-18-27/h3-21,24,32H,22H2,1-2H3/t24-/m1/s1
InChIKeySFIOYOONMSBIRW-XMMPIXPASA-N
MW519.67 g/mol
LogP7.03
Rot. Bonds9

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

(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide (PubChem CID 40614348) has the molecular formula C31H29N5OS and a molecular weight of 519.67 g/mol. Its IUPAC name is (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
PubChem CID40614348
Molecular FormulaC31H29N5OS
Molecular Weight519.67 g/mol
Exact Mass519.21
IUPAC Name(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
SMILESCc1cccc(NCc2nnc(S[C@H](C)C(=O)N(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C31H29N5OS/c1-23-13-12-14-25(21-23)32-22-29-33-34-31(36(29)28-19-10-5-11-20-28)38-24(2)30(37)35(26-15-6-3-7-16-26)27-17-8-4-9-18-27/h3-21,24,32H,22H2,1-2H3/t24-/m1/s1
InChIKeySFIOYOONMSBIRW-XMMPIXPASA-N
XLogP7.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40614354
2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3145843
2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 3168828
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanehydrazide
CID 56760771
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 40614550
2-[[5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3167631
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3133323
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
2-[[5-[(2,4-dimethylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1143351
(2R)-2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 40649987
(2S)-2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-2-ylethylideneamino)propanamide
CID 124836908
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047183

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The IUPAC name of (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide (CID 40614348) is (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide.
What is the SMILES notation for (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The canonical SMILES for (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide is Cc1cccc(NCc2nnc(S[C@H](C)C(=O)N(c3ccccc3)c3ccccc3)n2-c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
The InChIKey is SFIOYOONMSBIRW-XMMPIXPASA-N. The full InChI is InChI=1S/C31H29N5OS/c1-23-13-12-14-25(21-23)32-22-29-33-34-31(36(29)28-19-10-5-11-20-28)38-24(2)30(37)35(26-15-6-3-7-16-26)27-17-8-4-9-18-27/h3-21,24,32H,22H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide?
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide has a molecular weight of 519.67 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide is sourced from PubChem (CID 40614348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).