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

C17H17N3S — CID 19715821

IUPAC3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C17H17N3S/c1-3-11-20-13(2)18-19-17(20)21-12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10H,1,11-12H2,2H3
InChIKeyYHILJNXNTYQUHY-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.22
Rot. Bonds5

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

3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19715821) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID19715821
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(C)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C17H17N3S/c1-3-11-20-13(2)18-19-17(20)21-12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10H,1,11-12H2,2H3
InChIKeyYHILJNXNTYQUHY-UHFFFAOYSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.22
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-(2-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17383755
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
3-(2-ethoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19732011
3-(5-ethylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19718704
3-[1-(4-methoxyphenoxy)ethyl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17266496
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
3-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19642969
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
3-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60603452
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
CID 78765201

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole (CID 19715821) is 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(C)nnc1SCc1cccc2ccccc12.
What is the InChIKey of 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is YHILJNXNTYQUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-3-11-20-13(2)18-19-17(20)21-12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10H,1,11-12H2,2H3.
What are the key properties of 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole?
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 295.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19715821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).