2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile

C23H23N5S — CID 143627758

IUPAC2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3c2ccn3C(C)C)c(C)cc1C#N
InChIInChI=1S/C23H23N5S/c1-5-16-12-19(15(4)11-17(16)13-24)22-25-26-23(29)28(22)21-8-6-7-20-18(21)9-10-27(20)14(2)3/h6-12,14H,5H2,1-4H3,(H,26,29)
InChIKeyKJNCPUYIYMOGAG-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.87
Rot. Bonds4

About 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile

2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 143627758) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID143627758
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC Name2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3c2ccn3C(C)C)c(C)cc1C#N
InChIInChI=1S/C23H23N5S/c1-5-16-12-19(15(4)11-17(16)13-24)22-25-26-23(29)28(22)21-8-6-7-20-18(21)9-10-27(20)14(2)3/h6-12,14H,5H2,1-4H3,(H,26,29)
InChIKeyKJNCPUYIYMOGAG-UHFFFAOYSA-N
XLogP5.87
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile (CID 143627758) is 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile is CCc1cc(-c2n[nH]c(=S)n2-c2cccc3c2ccn3C(C)C)c(C)cc1C#N.
What is the InChIKey of 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is KJNCPUYIYMOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c1-5-16-12-19(15(4)11-17(16)13-24)22-25-26-23(29)28(22)21-8-6-7-20-18(21)9-10-27(20)14(2)3/h6-12,14H,5H2,1-4H3,(H,26,29).
What are the key properties of 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile?
2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 401.54 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-4-[4-(1-propan-2-ylindol-4-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 143627758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).