3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine

C11H13N5O2S — CID 17346027

IUPAC3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
SMILESC=COCCSc1n[nH]c(N/N=C/c2ccco2)n1
InChIInChI=1S/C11H13N5O2S/c1-2-17-6-7-19-11-13-10(15-16-11)14-12-8-9-4-3-5-18-9/h2-5,8H,1,6-7H2,(H2,13,14,15,16)/b12-8+
InChIKeyQAFDSMBEZBCGBC-XYOKQWHBSA-N
MW279.33 g/mol
LogP2.10
Rot. Bonds8

About 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine

3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 17346027) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID17346027
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
SMILESC=COCCSc1n[nH]c(N/N=C/c2ccco2)n1
InChIInChI=1S/C11H13N5O2S/c1-2-17-6-7-19-11-13-10(15-16-11)14-12-8-9-4-3-5-18-9/h2-5,8H,1,6-7H2,(H2,13,14,15,16)/b12-8+
InChIKeyQAFDSMBEZBCGBC-XYOKQWHBSA-N
XLogP2.10
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
2-[[5-[2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 71834729
N-(2,5-dimethylphenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7926577
N-(3-fluorophenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7942247
2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 7925823
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977669
2-[2-(furan-2-ylmethylidene)hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 135543988
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
CID 7830143
N-(furan-2-ylmethyl)-2-[[5-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28977826
2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135747235
2-[[5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 28977822
4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
CID 7858194

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine (CID 17346027) is 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine is C=COCCSc1n[nH]c(N/N=C/c2ccco2)n1.
What is the InChIKey of 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is QAFDSMBEZBCGBC-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-2-17-6-7-19-11-13-10(15-16-11)14-12-8-9-4-3-5-18-9/h2-5,8H,1,6-7H2,(H2,13,14,15,16)/b12-8+.
What are the key properties of 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine?
3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 279.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenoxyethylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17346027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).