7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid

C12H13N5O2S2 — CID 20618916

IUPAC7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid
SMILESCN1CNC(C(=O)O)c2ccc(-n3c(=S)[nH][nH]c3=S)cc21
InChIInChI=1S/C12H13N5O2S2/c1-16-5-13-9(10(18)19)7-3-2-6(4-8(7)16)17-11(20)14-15-12(17)21/h2-4,9,13H,5H2,1H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyBNBNZNDGBNORTN-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.72
Rot. Bonds2

About 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid

7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid (PubChem CID 20618916) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid.

Molecular Properties

Compound Name7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid
PubChem CID20618916
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid
SMILESCN1CNC(C(=O)O)c2ccc(-n3c(=S)[nH][nH]c3=S)cc21
InChIInChI=1S/C12H13N5O2S2/c1-16-5-13-9(10(18)19)7-3-2-6(4-8(7)16)17-11(20)14-15-12(17)21/h2-4,9,13H,5H2,1H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyBNBNZNDGBNORTN-UHFFFAOYSA-N
XLogP1.72
TPSA89.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid?
The IUPAC name of 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid (CID 20618916) is 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid.
What is the SMILES notation for 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid?
The canonical SMILES for 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid is CN1CNC(C(=O)O)c2ccc(-n3c(=S)[nH][nH]c3=S)cc21.
What is the InChIKey of 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid?
The InChIKey is BNBNZNDGBNORTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-16-5-13-9(10(18)19)7-3-2-6(4-8(7)16)17-11(20)14-15-12(17)21/h2-4,9,13H,5H2,1H3,(H,14,20)(H,15,21)(H,18,19).
What are the key properties of 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid?
7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-methyl-3,4-dihydro-2H-quinazoline-4-carboxylic acid is sourced from PubChem (CID 20618916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).