3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C13H12N4O2S2 — CID 71970395

IUPAC3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2csc(-c3ccoc3)n2)n[nH]c1=O
InChIInChI=1S/C13H12N4O2S2/c1-2-4-17-12(18)15-16-13(17)21-8-10-7-20-11(14-10)9-3-5-19-6-9/h2-3,5-7H,1,4,8H2,(H,15,18)
InChIKeyUVXKZSNNAPAGQP-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.77
Rot. Bonds6

About 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 71970395) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID71970395
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2csc(-c3ccoc3)n2)n[nH]c1=O
InChIInChI=1S/C13H12N4O2S2/c1-2-4-17-12(18)15-16-13(17)21-8-10-7-20-11(14-10)9-3-5-19-6-9/h2-3,5-7H,1,4,8H2,(H,15,18)
InChIKeyUVXKZSNNAPAGQP-UHFFFAOYSA-N
XLogP2.77
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022
3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 110005550
4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 2451950
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 112786114
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 36750966
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19724308
3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970392
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970386
4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile
CID 99832043
2-(furan-3-yl)-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 56783694

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 71970395) is 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(SCc2csc(-c3ccoc3)n2)n[nH]c1=O.
What is the InChIKey of 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is UVXKZSNNAPAGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-2-4-17-12(18)15-16-13(17)21-8-10-7-20-11(14-10)9-3-5-19-6-9/h2-3,5-7H,1,4,8H2,(H,15,18).
What are the key properties of 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 320.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71970395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).