4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione

C12H10F2N6S — CID 139015841

IUPAC4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1Nc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C12H10F2N6S/c1-6-17-18-12(21)20(6)19-10-7-4-2-3-5-8(7)15-11(16-10)9(13)14/h2-5,9H,1H3,(H,18,21)(H,15,16,19)
InChIKeyJZGDNTYNILPIHO-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.01
Rot. Bonds3

About 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 139015841) has the molecular formula C12H10F2N6S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID139015841
Molecular FormulaC12H10F2N6S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1Nc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C12H10F2N6S/c1-6-17-18-12(21)20(6)19-10-7-4-2-3-5-8(7)15-11(16-10)9(13)14/h2-5,9H,1H3,(H,18,21)(H,15,16,19)
InChIKeyJZGDNTYNILPIHO-UHFFFAOYSA-N
XLogP3.01
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
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 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 139015841) is 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1Nc1nc(C(F)F)nc2ccccc12.
What is the InChIKey of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JZGDNTYNILPIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N6S/c1-6-17-18-12(21)20(6)19-10-7-4-2-3-5-8(7)15-11(16-10)9(13)14/h2-5,9H,1H3,(H,18,21)(H,15,16,19).
What are the key properties of 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 308.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139015841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).