4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine

C19H19N5OS2 — CID 2525769

IUPAC4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1
InChIInChI=1S/C19H19N5OS2/c1-12-6-4-5-7-16(12)21-18-20-14(10-26-18)11-27-19-23-22-17(24(19)3)15-8-9-25-13(15)2/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyVIRDXNLHYXNDFQ-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.18
Rot. Bonds6

About 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine

4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 2525769) has the molecular formula C19H19N5OS2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
PubChem CID2525769
Molecular FormulaC19H19N5OS2
Molecular Weight397.53 g/mol
Exact Mass397.10
IUPAC Name4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1
InChIInChI=1S/C19H19N5OS2/c1-12-6-4-5-7-16(12)21-18-20-14(10-26-18)11-27-19-23-22-17(24(19)3)15-8-9-25-13(15)2/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyVIRDXNLHYXNDFQ-UHFFFAOYSA-N
XLogP5.18
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine (CID 2525769) is 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine is Cc1ccccc1Nc1nc(CSc2nnc(-c3ccoc3C)n2C)cs1.
What is the InChIKey of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is VIRDXNLHYXNDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS2/c1-12-6-4-5-7-16(12)21-18-20-14(10-26-18)11-27-19-23-22-17(24(19)3)15-8-9-25-13(15)2/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine?
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 397.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2525769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).