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

C20H21N3S — CID 2048177

IUPAC4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCCn1c(SC/C=C/c2ccccc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C20H21N3S/c1-3-23-19(18-13-11-16(2)12-14-18)21-22-20(23)24-15-7-10-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3/b10-7+
InChIKeyRTIQJQUUPGXSSH-JXMROGBWSA-N
MW335.48 g/mol
LogP5.08
Rot. Bonds6

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

4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (PubChem CID 2048177) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
PubChem CID2048177
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
SMILESCCn1c(SC/C=C/c2ccccc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C20H21N3S/c1-3-23-19(18-13-11-16(2)12-14-18)21-22-20(23)24-15-7-10-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3/b10-7+
InChIKeyRTIQJQUUPGXSSH-JXMROGBWSA-N
XLogP5.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-5-(3-phenylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 4893758
4-[4-benzyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988725
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 3887915
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2482003
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 4007324
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
3-(4-methylphenyl)-6-[(E)-3-phenylprop-2-enyl]sulfanylpyridazine
CID 121031260
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
3-(3,4-dimethoxyphenyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 53457619
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole (CID 2048177) is 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is CCn1c(SC/C=C/c2ccccc2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
The InChIKey is RTIQJQUUPGXSSH-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21N3S/c1-3-23-19(18-13-11-16(2)12-14-18)21-22-20(23)24-15-7-10-17-8-5-4-6-9-17/h4-14H,3,15H2,1-2H3/b10-7+.
What are the key properties of 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole?
4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole has a molecular weight of 335.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 2048177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).