4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C15H14F2N8O3 — CID 118652762

IUPAC4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)n(Cc2ccc(C(F)F)cc2)c1=O
InChIInChI=1S/C15H14F2N8O3/c1-23-14(19-21-22-23)18-12(26)10-13(27)25(15(28)24(2)20-10)7-8-3-5-9(6-4-8)11(16)17/h3-6,11H,7H2,1-2H3,(H,18,19,22,26)
InChIKeyYSKIKIRQKZFFFA-UHFFFAOYSA-N
MW392.33 g/mol
LogP-0.30
Rot. Bonds5

About 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 118652762) has the molecular formula C15H14F2N8O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID118652762
Molecular FormulaC15H14F2N8O3
Molecular Weight392.33 g/mol
Exact Mass392.12
IUPAC Name4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)n(Cc2ccc(C(F)F)cc2)c1=O
InChIInChI=1S/C15H14F2N8O3/c1-23-14(19-21-22-23)18-12(26)10-13(27)25(15(28)24(2)20-10)7-8-3-5-9(6-4-8)11(16)17/h3-6,11H,7H2,1-2H3,(H,18,19,22,26)
InChIKeyYSKIKIRQKZFFFA-UHFFFAOYSA-N
XLogP-0.30
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 118652762) is 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cn1nnnc1NC(=O)c1nn(C)c(=O)n(Cc2ccc(C(F)F)cc2)c1=O.
What is the InChIKey of 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is YSKIKIRQKZFFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N8O3/c1-23-14(19-21-22-23)18-12(26)10-13(27)25(15(28)24(2)20-10)7-8-3-5-9(6-4-8)11(16)17/h3-6,11H,7H2,1-2H3,(H,18,19,22,26).
What are the key properties of 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 392.33 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118652762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).