3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole

C22H21N3S — CID 1005737

IUPAC3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCc1ccc2ccccc2c1
InChIInChI=1S/C22H21N3S/c1-2-25-21(15-17-8-4-3-5-9-17)23-24-22(25)26-16-18-12-13-19-10-6-7-11-20(19)14-18/h3-14H,2,15-16H2,1H3
InChIKeyDMUIWZOFFDWLJR-UHFFFAOYSA-N
MW359.50 g/mol
LogP5.33
Rot. Bonds6

About 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole

3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 1005737) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID1005737
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(Cc2ccccc2)nnc1SCc1ccc2ccccc2c1
InChIInChI=1S/C22H21N3S/c1-2-25-21(15-17-8-4-3-5-9-17)23-24-22(25)26-16-18-12-13-19-10-6-7-11-20(19)14-18/h3-14H,2,15-16H2,1H3
InChIKeyDMUIWZOFFDWLJR-UHFFFAOYSA-N
XLogP5.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-propyl-1,3,4-oxadiazole
CID 8707833
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 84603303
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-methylimidazo[1,2-a]pyridine
CID 41128682
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 112776997

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole (CID 1005737) is 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(Cc2ccccc2)nnc1SCc1ccc2ccccc2c1.
What is the InChIKey of 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is DMUIWZOFFDWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-2-25-21(15-17-8-4-3-5-9-17)23-24-22(25)26-16-18-12-13-19-10-6-7-11-20(19)14-18/h3-14H,2,15-16H2,1H3.
What are the key properties of 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole?
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 359.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 1005737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).