3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

C27H26ClN3S — CID 6160834

IUPAC3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SC/C=C/c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClN3S/c1-27(2,3)22-13-11-21(12-14-22)25-29-30-26(31(25)24-17-15-23(28)16-18-24)32-19-7-10-20-8-5-4-6-9-20/h4-18H,19H2,1-3H3/b10-7+
InChIKeyBLWLEOXJCMVBDU-JXMROGBWSA-N
MW460.05 g/mol
LogP7.69
Rot. Bonds6

About 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (PubChem CID 6160834) has the molecular formula C27H26ClN3S and a molecular weight of 460.05 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
PubChem CID6160834
Molecular FormulaC27H26ClN3S
Molecular Weight460.05 g/mol
Exact Mass459.15
IUPAC Name3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SC/C=C/c3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26ClN3S/c1-27(2,3)22-13-11-21(12-14-22)25-29-30-26(31(25)24-17-15-23(28)16-18-24)32-19-7-10-20-8-5-4-6-9-20/h4-18H,19H2,1-3H3/b10-7+
InChIKeyBLWLEOXJCMVBDU-JXMROGBWSA-N
XLogP7.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.05
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-3-(3-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 5156896
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 3952252
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 37088954
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2482003
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
4-(4-chlorophenyl)-3-[(3E)-hepta-1,3-dien-3-yl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 146617106
3-(4-tert-butylphenyl)-4-(2-chlorophenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7564369
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4839924
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (CID 6160834) is 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(SC/C=C/c3ccccc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The InChIKey is BLWLEOXJCMVBDU-JXMROGBWSA-N. The full InChI is InChI=1S/C27H26ClN3S/c1-27(2,3)22-13-11-21(12-14-22)25-29-30-26(31(25)24-17-15-23(28)16-18-24)32-19-7-10-20-8-5-4-6-9-20/h4-18H,19H2,1-3H3/b10-7+.
What are the key properties of 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole has a molecular weight of 460.05 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 6160834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).