7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C12H5Cl2N5OS — CID 3005404

IUPAC7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2Cl)nc2[nH][nH]c(=S)n2c1=O
InChIInChI=1S/C12H5Cl2N5OS/c13-5-1-2-6(8(14)3-5)9-7(4-15)10(20)19-11(16-9)17-18-12(19)21/h1-3H,(H,16,17)(H,18,21)
InChIKeyRQTZOLKISVLEHZ-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.93
Rot. Bonds1

About 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 3005404) has the molecular formula C12H5Cl2N5OS and a molecular weight of 338.18 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID3005404
Molecular FormulaC12H5Cl2N5OS
Molecular Weight338.18 g/mol
Exact Mass336.96
IUPAC Name7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2Cl)nc2[nH][nH]c(=S)n2c1=O
InChIInChI=1S/C12H5Cl2N5OS/c13-5-1-2-6(8(14)3-5)9-7(4-15)10(20)19-11(16-9)17-18-12(19)21/h1-3H,(H,16,17)(H,18,21)
InChIKeyRQTZOLKISVLEHZ-UHFFFAOYSA-N
XLogP2.93
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 405212
4-(2-Chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 52953381
5-Oxo-7-phenyl-3-sulfanyl-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 15634904
[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]amino]thiourea
CID 178290810
1-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]amino]-3-ethylthiourea
CID 178290847
1-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]amino]-3-methylthiourea
CID 178290862
4-(4-Chlorophenyl)-2-hydrazinyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 136267583

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 3005404) is 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2Cl)nc2[nH][nH]c(=S)n2c1=O.
What is the InChIKey of 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is RQTZOLKISVLEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N5OS/c13-5-1-2-6(8(14)3-5)9-7(4-15)10(20)19-11(16-9)17-18-12(19)21/h1-3H,(H,16,17)(H,18,21).
What are the key properties of 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 338.18 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 3005404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).