4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C12H10N4S — CID 14571966

IUPAC4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H10N4S/c13-16-11(14-15-12(16)17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,13H2,(H,15,17)
InChIKeyPMNFDGDQSCVFRP-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds1

About 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 14571966) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID14571966
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H10N4S/c13-16-11(14-15-12(16)17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,13H2,(H,15,17)
InChIKeyPMNFDGDQSCVFRP-UHFFFAOYSA-N
XLogP2.47
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 114088267
4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione
CID 62876398
4-(3-naphthalen-1-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 59922497
4-amino-3-pyrazolo[1,5-a]pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 103119692
4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 61406469
4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
CID 45034798
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 3118950
3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione
CID 46848500
4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 64950878
4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
CID 3688231
4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione
CID 11694255

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 14571966) is 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is Nn1c(-c2cccc3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PMNFDGDQSCVFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c13-16-11(14-15-12(16)17)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,13H2,(H,15,17).
What are the key properties of 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 242.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14571966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).