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

C26H27N3OS — CID 17262992

IUPAC3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C26H27N3OS/c1-2-29-25(20-14-16-23(17-15-20)30-22-11-4-5-12-22)27-28-26(29)31-18-21-10-7-9-19-8-3-6-13-24(19)21/h3,6-10,13-17,22H,2,4-5,11-12,18H2,1H3
InChIKeyOBPJXZMXJPSGFT-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.73
Rot. Bonds7

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

3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 17262992) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID17262992
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C26H27N3OS/c1-2-29-25(20-14-16-23(17-15-20)30-22-11-4-5-12-22)27-28-26(29)31-18-21-10-7-9-19-8-3-6-13-24(19)21/h3,6-10,13-17,22H,2,4-5,11-12,18H2,1H3
InChIKeyOBPJXZMXJPSGFT-UHFFFAOYSA-N
XLogP6.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642272
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378
2-(1,3-benzodioxol-5-yl)-4-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19642283
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 19642275
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3659872
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252231
3-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7252230
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 19642236
4-[4-(2-methoxyethyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 33030387

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 17262992) is 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(SCc2cccc3ccccc23)nnc1-c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is OBPJXZMXJPSGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-2-29-25(20-14-16-23(17-15-20)30-22-11-4-5-12-22)27-28-26(29)31-18-21-10-7-9-19-8-3-6-13-24(19)21/h3,6-10,13-17,22H,2,4-5,11-12,18H2,1H3.
What are the key properties of 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 429.59 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 17262992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).