2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile

C24H20N4S — CID 18227756

IUPAC2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESCCn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C24H20N4S/c1-2-28-23(20-8-4-3-5-9-20)26-27-24(28)29-17-18-12-14-19(15-13-18)22-11-7-6-10-21(22)16-25/h3-15H,2,17H2,1H3
InChIKeyOLPDRWHEHFMWGZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.80
Rot. Bonds6

About 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile

2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile (PubChem CID 18227756) has the molecular formula C24H20N4S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
PubChem CID18227756
Molecular FormulaC24H20N4S
Molecular Weight396.52 g/mol
Exact Mass396.14
IUPAC Name2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
SMILESCCn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C24H20N4S/c1-2-28-23(20-8-4-3-5-9-20)26-27-24(28)29-17-18-12-14-19(15-13-18)22-11-7-6-10-21(22)16-25/h3-15H,2,17H2,1H3
InChIKeyOLPDRWHEHFMWGZ-UHFFFAOYSA-N
XLogP5.80
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859
2-[4-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile
CID 38670268
1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 111536894
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile (CID 18227756) is 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile is CCn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is OLPDRWHEHFMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4S/c1-2-28-23(20-8-4-3-5-9-20)26-27-24(28)29-17-18-12-14-19(15-13-18)22-11-7-6-10-21(22)16-25/h3-15H,2,17H2,1H3.
What are the key properties of 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile?
2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 396.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 18227756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).