3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole

C16H15Cl2N5S — CID 27805942

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ncc(Cl)n2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N5S/c1-3-8-23-15(11-4-6-12(17)7-5-11)20-21-16(23)24-10-14-19-9-13(18)22(14)2/h3-7,9H,1,8,10H2,2H3
InChIKeyHYSILWOPIULFPM-UHFFFAOYSA-N
MW380.30 g/mol
LogP4.46
Rot. Bonds6

About 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole

3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 27805942) has the molecular formula C16H15Cl2N5S and a molecular weight of 380.30 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID27805942
Molecular FormulaC16H15Cl2N5S
Molecular Weight380.30 g/mol
Exact Mass379.04
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ncc(Cl)n2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N5S/c1-3-8-23-15(11-4-6-12(17)7-5-11)20-21-16(23)24-10-14-19-9-13(18)22(14)2/h3-7,9H,1,8,10H2,2H3
InChIKeyHYSILWOPIULFPM-UHFFFAOYSA-N
XLogP4.46
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78763664
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
12-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 46479624
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 112797756
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013608
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 154756175
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
methyl 5-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 7869617

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 27805942) is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ncc(Cl)n2C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is HYSILWOPIULFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5S/c1-3-8-23-15(11-4-6-12(17)7-5-11)20-21-16(23)24-10-14-19-9-13(18)22(14)2/h3-7,9H,1,8,10H2,2H3.
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 380.30 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 27805942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).