4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C19H21N3S — CID 71521461

IUPAC4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H21N3S/c1-15(2)23-19-21-20-18(14-13-16-9-5-3-6-10-16)22(19)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyLUFZCMSGCMCLOB-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.55
Rot. Bonds6

About 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 71521461) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID71521461
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H21N3S/c1-15(2)23-19-21-20-18(14-13-16-9-5-3-6-10-16)22(19)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyLUFZCMSGCMCLOB-UHFFFAOYSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 71521461) is 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(CCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is LUFZCMSGCMCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-15(2)23-19-21-20-18(14-13-16-9-5-3-6-10-16)22(19)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 323.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71521461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).