3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

C22H18BrN3S — CID 19729459

IUPAC3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3S/c1-2-14-26-21(17-10-12-19(23)13-11-17)24-25-22(26)27-15-18-8-5-7-16-6-3-4-9-20(16)18/h2-13H,1,14-15H2
InChIKeyMQNQCYZROVJKMC-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.34
Rot. Bonds6

About 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole

3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19729459) has the molecular formula C22H18BrN3S and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID19729459
Molecular FormulaC22H18BrN3S
Molecular Weight436.38 g/mol
Exact Mass435.04
IUPAC Name3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3S/c1-2-14-26-21(17-10-12-19(23)13-11-17)24-25-22(26)27-15-18-8-5-7-16-6-3-4-9-20(16)18/h2-13H,1,14-15H2
InChIKeyMQNQCYZROVJKMC-UHFFFAOYSA-N
XLogP6.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755
3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19718704
3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642969
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-(2-ethoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19732011
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7126762
3-[(2,3-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201943
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 19729459) is 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is MQNQCYZROVJKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3S/c1-2-14-26-21(17-10-12-19(23)13-11-17)24-25-22(26)27-15-18-8-5-7-16-6-3-4-9-20(16)18/h2-13H,1,14-15H2.
What are the key properties of 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 436.38 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19729459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).