3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

C25H23N3OS — CID 2482003

IUPAC3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SC/C=C/c2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H23N3OS/c1-19-14-16-21(17-15-19)28-24(22-12-6-7-13-23(22)29-2)26-27-25(28)30-18-8-11-20-9-4-3-5-10-20/h3-17H,18H2,1-2H3/b11-8+
InChIKeyIAVPYTMHIWPLIS-DHZHZOJOSA-N
MW413.55 g/mol
LogP6.06
Rot. Bonds7

About 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (PubChem CID 2482003) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
PubChem CID2482003
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SC/C=C/c2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C25H23N3OS/c1-19-14-16-21(17-15-19)28-24(22-12-6-7-13-23(22)29-2)26-27-25(28)30-18-8-11-20-9-4-3-5-10-20/h3-17H,18H2,1-2H3/b11-8+
InChIKeyIAVPYTMHIWPLIS-DHZHZOJOSA-N
XLogP6.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40649310
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 40631143
2-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46690946
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
6-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55392523
4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 5156896
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3167198
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42798509
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (CID 2482003) is 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is COc1ccccc1-c1nnc(SC/C=C/c2ccccc2)n1-c1ccc(C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The InChIKey is IAVPYTMHIWPLIS-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-19-14-16-21(17-15-19)28-24(22-12-6-7-13-23(22)29-2)26-27-25(28)30-18-8-11-20-9-4-3-5-10-20/h3-17H,18H2,1-2H3/b11-8+.
What are the key properties of 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole has a molecular weight of 413.55 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 2482003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).