4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine

C16H13N5OS2 — CID 2995548

IUPAC4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
SMILESNc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1
InChIInChI=1S/C16H13N5OS2/c17-15-18-11(9-23-15)10-24-16-20-19-14(13-7-4-8-22-13)21(16)12-5-2-1-3-6-12/h1-9H,10H2,(H2,17,18)
InChIKeyDPYAAWZZSQNSQH-UHFFFAOYSA-N
MW355.45 g/mol
LogP3.86
Rot. Bonds5

About 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine

4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 2995548) has the molecular formula C16H13N5OS2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID2995548
Molecular FormulaC16H13N5OS2
Molecular Weight355.45 g/mol
Exact Mass355.06
IUPAC Name4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
SMILESNc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1
InChIInChI=1S/C16H13N5OS2/c17-15-18-11(9-23-15)10-24-16-20-19-14(13-7-4-8-22-13)21(16)12-5-2-1-3-6-12/h1-9H,10H2,(H2,17,18)
InChIKeyDPYAAWZZSQNSQH-UHFFFAOYSA-N
XLogP3.86
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine (CID 2995548) is 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine is Nc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is DPYAAWZZSQNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS2/c17-15-18-11(9-23-15)10-24-16-20-19-14(13-7-4-8-22-13)21(16)12-5-2-1-3-6-12/h1-9H,10H2,(H2,17,18).
What are the key properties of 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 355.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2995548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).