3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole

C13H14ClN3OS — CID 86932300

IUPAC3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCl/C=C/CSc1nnc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C13H14ClN3OS/c14-6-2-8-19-13-16-15-12(10-4-5-10)17(13)9-11-3-1-7-18-11/h1-3,6-7,10H,4-5,8-9H2/b6-2+
InChIKeyKEWOGSIPEBRMJZ-QHHAFSJGSA-N
MW295.79 g/mol
LogP3.64
Rot. Bonds6

About 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole

3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (PubChem CID 86932300) has the molecular formula C13H14ClN3OS and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
PubChem CID86932300
Molecular FormulaC13H14ClN3OS
Molecular Weight295.79 g/mol
Exact Mass295.05
IUPAC Name3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
SMILESCl/C=C/CSc1nnc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C13H14ClN3OS/c14-6-2-8-19-13-16-15-12(10-4-5-10)17(13)9-11-3-1-7-18-11/h1-3,6-7,10H,4-5,8-9H2/b6-2+
InChIKeyKEWOGSIPEBRMJZ-QHHAFSJGSA-N
XLogP3.64
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole with MolForge

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Related Compounds

3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 112785901
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
(2S)-2-[2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1-methylpiperidine
CID 125142194
2-(4-chlorophenyl)-4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 47094106
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 17489291
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole (CID 86932300) is 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is Cl/C=C/CSc1nnc(C2CC2)n1Cc1ccco1.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is KEWOGSIPEBRMJZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c14-6-2-8-19-13-16-15-12(10-4-5-10)17(13)9-11-3-1-7-18-11/h1-3,6-7,10H,4-5,8-9H2/b6-2+.
What are the key properties of 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole?
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 295.79 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 86932300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).