3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole

C19H23N3S — CID 17298621

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc3ccccc23)nnc1C(C)C
InChIInChI=1S/C19H23N3S/c1-4-12-22-18(14(2)3)20-21-19(22)23-13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,14H,4,12-13H2,1-3H3
InChIKeyLPJCXWYMWMDUOX-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.26
Rot. Bonds6

About 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole

3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole (PubChem CID 17298621) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
PubChem CID17298621
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc3ccccc23)nnc1C(C)C
InChIInChI=1S/C19H23N3S/c1-4-12-22-18(14(2)3)20-21-19(22)23-13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,14H,4,12-13H2,1-3H3
InChIKeyLPJCXWYMWMDUOX-UHFFFAOYSA-N
XLogP5.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-1,2,4-triazol-4-amine
CID 7746504
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 19717278
[(1R)-1-[4-benzyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252513
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
3-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19636912
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19638284
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
3-[1-(4-methoxyphenoxy)ethyl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17266496
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole (CID 17298621) is 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole is CCCn1c(SCc2cccc3ccccc23)nnc1C(C)C.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole?
The InChIKey is LPJCXWYMWMDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-4-12-22-18(14(2)3)20-21-19(22)23-13-16-10-7-9-15-8-5-6-11-17(15)16/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole?
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole has a molecular weight of 325.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 17298621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).