methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C25H20N4O2S — CID 2421602

IUPACmethyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O2S/c1-31-24(30)18-13-11-17(12-14-18)16-32-25-28-27-23(29(25)19-7-3-2-4-8-19)21-15-26-22-10-6-5-9-20(21)22/h2-15,26H,16H2,1H3
InChIKeyWBCKMGKHHGQGCM-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.49
Rot. Bonds6

About methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 2421602) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID2421602
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Namemethyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1
InChIInChI=1S/C25H20N4O2S/c1-31-24(30)18-13-11-17(12-14-18)16-32-25-28-27-23(29(25)19-7-3-2-4-8-19)21-15-26-22-10-6-5-9-20(21)22/h2-15,26H,16H2,1H3
InChIKeyWBCKMGKHHGQGCM-UHFFFAOYSA-N
XLogP5.49
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 142471945
ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
ethyl 2-(2-((4-ethyl-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 4125054
methyl 4-[3-(1H-indol-3-ylmethyl)-6-(4-methoxycarbonylphenyl)-1,2,4-triazin-5-yl]benzoate
CID 168274538
methyl 4-[3-(1H-indol-3-ylmethyl)-6-phenyl-1,2,4-triazin-5-yl]benzoate
CID 168286764
methyl 4-[3-(1H-indol-3-ylmethyl)-5-phenyl-1,2,4-triazin-6-yl]benzoate
CID 168289914
methyl 4-[6-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-5-yl]benzoate
CID 168291546
methyl 4-[5-phenyl-3-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-1,2,4-triazin-6-yl]benzoate
CID 168297809
4-[[4-hexyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472650
ethyl 2-{[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238419
ethyl 2-{[({4-(4-fluorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238937

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 2421602) is methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is WBCKMGKHHGQGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-31-24(30)18-13-11-17(12-14-18)16-32-25-28-27-23(29(25)19-7-3-2-4-8-19)21-15-26-22-10-6-5-9-20(21)22/h2-15,26H,16H2,1H3.
What are the key properties of methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 440.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2421602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).