1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol

C13H17N3S2 — CID 88790894

IUPAC1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol
SMILESCCCn1c(-c2ccccc2)nnc1C(S)CS
InChIInChI=1S/C13H17N3S2/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)11(18)9-17/h3-7,11,17-18H,2,8-9H2,1H3
InChIKeyOSZPANWUSJDBJN-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.26
Rot. Bonds5

About 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol

1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol (PubChem CID 88790894) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol
PubChem CID88790894
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC Name1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol
SMILESCCCn1c(-c2ccccc2)nnc1C(S)CS
InChIInChI=1S/C13H17N3S2/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)11(18)9-17/h3-7,11,17-18H,2,8-9H2,1H3
InChIKeyOSZPANWUSJDBJN-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-4-propyl-1,2,4-triazol-3-amine
CID 162403538
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899172
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451
2-phenyl-5-propan-2-yl-3-propylimidazol-4-amine
CID 62222795
3-phenyl-4-propyl-1,2,4-oxadiazol-5-imine
CID 132603793
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
CID 61376254
4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926543
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
The IUPAC name of 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol (CID 88790894) is 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol.
What is the SMILES notation for 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
The canonical SMILES for 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol is CCCn1c(-c2ccccc2)nnc1C(S)CS.
What is the InChIKey of 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
The InChIKey is OSZPANWUSJDBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)11(18)9-17/h3-7,11,17-18H,2,8-9H2,1H3.
What are the key properties of 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol?
1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol has a molecular weight of 279.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)ethane-1,2-dithiol is sourced from PubChem (CID 88790894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).