3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C16H13Cl2N3OS — CID 42329683

IUPAC3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1
InChIInChI=1S/C16H13Cl2N3OS/c1-2-8-23-16-20-19-15(13-6-5-11(17)9-14(13)18)21(16)10-12-4-3-7-22-12/h2-7,9H,1,8,10H2
InChIKeyOBTICMJMEDVRDM-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.17
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 42329683) has the molecular formula C16H13Cl2N3OS and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID42329683
Molecular FormulaC16H13Cl2N3OS
Molecular Weight366.27 g/mol
Exact Mass365.02
IUPAC Name3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1
InChIInChI=1S/C16H13Cl2N3OS/c1-2-8-23-16-20-19-15(13-6-5-11(17)9-14(13)18)21(16)10-12-4-3-7-22-12/h2-7,9H,1,8,10H2
InChIKeyOBTICMJMEDVRDM-UHFFFAOYSA-N
XLogP5.17
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]tetrazolo[1,5-b]pyridazine
CID 24590317
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78762774
(2R)-2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2621496
2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4883730
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4266432
3-[(4-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazole
CID 7989371
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
5-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 9321583
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2409579
3-(4-chlorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2481900
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7725629

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 42329683) is 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is OBTICMJMEDVRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3OS/c1-2-8-23-16-20-19-15(13-6-5-11(17)9-14(13)18)21(16)10-12-4-3-7-22-12/h2-7,9H,1,8,10H2.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 366.27 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 42329683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).