4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C21H18N6OS2 — CID 135558746

IUPAC4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)n1
InChIInChI=1S/C21H18N6OS2/c1-12-10-29-20(24-12)15(8-22)18(28)11-30-21-26-25-19(27(21)13-6-7-13)16-9-23-17-5-3-2-4-14(16)17/h2-5,9-10,13,15,23H,6-7,11H2,1H3
InChIKeyRHFZUMZNWYPXNH-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.49
Rot. Bonds7

About 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 135558746) has the molecular formula C21H18N6OS2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID135558746
Molecular FormulaC21H18N6OS2
Molecular Weight434.55 g/mol
Exact Mass434.10
IUPAC Name4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)n1
InChIInChI=1S/C21H18N6OS2/c1-12-10-29-20(24-12)15(8-22)18(28)11-30-21-26-25-19(27(21)13-6-7-13)16-9-23-17-5-3-2-4-14(16)17/h2-5,9-10,13,15,23H,6-7,11H2,1H3
InChIKeyRHFZUMZNWYPXNH-UHFFFAOYSA-N
XLogP4.49
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 135558746) is 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc(C(C#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)n1.
What is the InChIKey of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is RHFZUMZNWYPXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS2/c1-12-10-29-20(24-12)15(8-22)18(28)11-30-21-26-25-19(27(21)13-6-7-13)16-9-23-17-5-3-2-4-14(16)17/h2-5,9-10,13,15,23H,6-7,11H2,1H3.
What are the key properties of 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 434.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 135558746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).