2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide

C26H28N6OS — CID 2487955

IUPAC2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)n2N)cc1
InChIInChI=1S/C26H28N6OS/c1-18(2)31(22-7-5-4-6-8-22)23-15-13-21(14-16-23)28-24(33)17-34-26-30-29-25(32(26)27)20-11-9-19(3)10-12-20/h4-16,18H,17,27H2,1-3H3,(H,28,33)
InChIKeyDTLMSCTYYUTGCO-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.24
Rot. Bonds8

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

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide (PubChem CID 2487955) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
PubChem CID2487955
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)n2N)cc1
InChIInChI=1S/C26H28N6OS/c1-18(2)31(22-7-5-4-6-8-22)23-15-13-21(14-16-23)28-24(33)17-34-26-30-29-25(32(26)27)20-11-9-19(3)10-12-20/h4-16,18H,17,27H2,1-3H3,(H,28,33)
InChIKeyDTLMSCTYYUTGCO-UHFFFAOYSA-N
XLogP5.24
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(4-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide (CID 2487955) is 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
The InChIKey is DTLMSCTYYUTGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-18(2)31(22-7-5-4-6-8-22)23-15-13-21(14-16-23)28-24(33)17-34-26-30-29-25(32(26)27)20-11-9-19(3)10-12-20/h4-16,18H,17,27H2,1-3H3,(H,28,33).
What are the key properties of 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide?
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide has a molecular weight of 472.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(N-propan-2-ylanilino)phenyl]acetamide is sourced from PubChem (CID 2487955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).