4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole

C20H20N6S2 — CID 20726524

IUPAC4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
SMILESc1ccc(CCn2cnnc2SSc2nncn2CCc2ccccc2)cc1
InChIInChI=1S/C20H20N6S2/c1-3-7-17(8-4-1)11-13-25-15-21-23-19(25)27-28-20-24-22-16-26(20)14-12-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
InChIKeyLZDQGNNGUZCTJM-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.15
Rot. Bonds9

About 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole

4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole (PubChem CID 20726524) has the molecular formula C20H20N6S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
PubChem CID20726524
Molecular FormulaC20H20N6S2
Molecular Weight408.56 g/mol
Exact Mass408.12
IUPAC Name4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole
SMILESc1ccc(CCn2cnnc2SSc2nncn2CCc2ccccc2)cc1
InChIInChI=1S/C20H20N6S2/c1-3-7-17(8-4-1)11-13-25-15-21-23-19(25)27-28-20-24-22-16-26(20)14-12-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2
InChIKeyLZDQGNNGUZCTJM-UHFFFAOYSA-N
XLogP4.15
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole with MolForge

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Related Compounds

3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
3-benzylsulfanyl-4-butyl-1,2,4-triazole
CID 54156099
4-(2-methoxyethyl)-3-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazole
CID 60529869
3-(2-phenylethylsulfanyl)-1,2,4-triazol-4-amine
CID 7730055
4-benzyl-3-(2-phenylethyl)-1,2,4-triazole
CID 141167274
3-(2-phenylethyl)pyrimidin-4-one
CID 68623942
3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 141167256
N'-phenyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]oxamide
CID 91767891
3-[2-[4-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]-1H-indole
CID 141222619
4-benzyl-3-chloro-1,2,4-triazole
CID 63384679
(2S)-2-amino-3-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 118772148

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole (CID 20726524) is 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole is c1ccc(CCn2cnnc2SSc2nncn2CCc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
The InChIKey is LZDQGNNGUZCTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S2/c1-3-7-17(8-4-1)11-13-25-15-21-23-19(25)27-28-20-24-22-16-26(20)14-12-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2.
What are the key properties of 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole?
4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole has a molecular weight of 408.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-3-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]disulfanyl]-1,2,4-triazole is sourced from PubChem (CID 20726524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).