4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole

C26H20ClN3OS — CID 4686264

IUPAC4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C26H20ClN3OS/c1-31-24-15-14-21(16-23(24)27)30-25(19-9-3-2-4-10-19)28-29-26(30)32-17-20-12-7-11-18-8-5-6-13-22(18)20/h2-16H,17H2,1H3
InChIKeyMCLPCQCPEVXRBB-UHFFFAOYSA-N
MW457.99 g/mol
LogP7.04
Rot. Bonds6

About 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole

4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole (PubChem CID 4686264) has the molecular formula C26H20ClN3OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
PubChem CID4686264
Molecular FormulaC26H20ClN3OS
Molecular Weight457.99 g/mol
Exact Mass457.10
IUPAC Name4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccccc2)cc1Cl
InChIInChI=1S/C26H20ClN3OS/c1-31-24-15-14-21(16-23(24)27)30-25(19-9-3-2-4-10-19)28-29-26(30)32-17-20-12-7-11-18-8-5-6-13-22(18)20/h2-16H,17H2,1H3
InChIKeyMCLPCQCPEVXRBB-UHFFFAOYSA-N
XLogP7.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 112775523
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 4540411
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 7149439
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089840
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 27318372
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3952252
3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17301935
(2S)-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2614209
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3989614
2-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2680759

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole (CID 4686264) is 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole is COc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccccc2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole?
The InChIKey is MCLPCQCPEVXRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3OS/c1-31-24-15-14-21(16-23(24)27)30-25(19-9-3-2-4-10-19)28-29-26(30)32-17-20-12-7-11-18-8-5-6-13-22(18)20/h2-16H,17H2,1H3.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole?
4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole has a molecular weight of 457.99 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 4686264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).