3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C14H14N4S2 — CID 2816672

IUPAC3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(-c3ccccc3)sc2N)n[nH]c1=S
InChIInChI=1S/C14H14N4S2/c1-2-18-13(16-17-14(18)19)10-8-11(20-12(10)15)9-6-4-3-5-7-9/h3-8H,2,15H2,1H3,(H,17,19)
InChIKeyCRLHQUMKMCJTHC-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.94
Rot. Bonds3

About 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 2816672) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID2816672
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(-c3ccccc3)sc2N)n[nH]c1=S
InChIInChI=1S/C14H14N4S2/c1-2-18-13(16-17-14(18)19)10-8-11(20-12(10)15)9-6-4-3-5-7-9/h3-8H,2,15H2,1H3,(H,17,19)
InChIKeyCRLHQUMKMCJTHC-UHFFFAOYSA-N
XLogP3.94
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
5-(3-ME-Phenyl)-4-(((5-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880400
4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 25198769
4-allyl-5-(2-amino-5-phenyl-3-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816670
4-butyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 1767887
3-(1-benzothiophen-3-yl)-4-butyl-1H-1,2,4-triazole-5-thione
CID 1767997
3-(5-ethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3427728
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(1-phenylethyl)-5-(5-propyl-3-thienyl)-
CID 4105359
3-(4-ethyl-5-methyl-3-thiophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 843677
4-isobutyl-5-(5-propyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843839
4-benzyl-5-(5-isopropyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843860

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 2816672) is 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(-c3ccccc3)sc2N)n[nH]c1=S.
What is the InChIKey of 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CRLHQUMKMCJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-2-18-13(16-17-14(18)19)10-8-11(20-12(10)15)9-6-4-3-5-7-9/h3-8H,2,15H2,1H3,(H,17,19).
What are the key properties of 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-phenylthiophen-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2816672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).