3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile

C18H13N7S — CID 46895540

IUPAC3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2n[nH]c(=S)n2N)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H13N7S/c19-11-14-15(17-21-22-18(26)24(17)20)23-25(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,20H2,(H,22,26)
InChIKeyKEJMPWAWFDQMDJ-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.05
Rot. Bonds3

About 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile

3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 46895540) has the molecular formula C18H13N7S and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID46895540
Molecular FormulaC18H13N7S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2n[nH]c(=S)n2N)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H13N7S/c19-11-14-15(17-21-22-18(26)24(17)20)23-25(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,20H2,(H,22,26)
InChIKeyKEJMPWAWFDQMDJ-UHFFFAOYSA-N
XLogP3.05
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 46895785
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
CID 45034798
1,5-diphenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
CID 71739777
3-[7-(4-cyano-1,5-diphenylpyrazol-3-yl)-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenylpyrazole-4-carbonitrile
CID 50905811
4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 139229785
4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 107519542
5-(4-chlorophenyl)-3-(difluoromethyl)-1-phenylpyrazole-4-carbonitrile
CID 163213009
1-(4-methylphenyl)-5-phenyl-3-(7-phenyl-[1,2]oxazolo[3,4-d]pyridazin-4-yl)pyrazole-4-carbonitrile
CID 71739778
4-amino-3-pyrazolo[1,5-a]pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 103119692
6-amino-1-(4-methylphenyl)-4-phenyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 5297911
4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 3118950

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile (CID 46895540) is 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2n[nH]c(=S)n2N)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is KEJMPWAWFDQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7S/c19-11-14-15(17-21-22-18(26)24(17)20)23-25(13-9-5-2-6-10-13)16(14)12-7-3-1-4-8-12/h1-10H,20H2,(H,22,26).
What are the key properties of 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 359.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 46895540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).