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

C14H12F2N8O3 — CID 118652755

IUPAC4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)n(Cc2cccc(F)c2F)c1=O
InChIInChI=1S/C14H12F2N8O3/c1-22-13(18-20-21-22)17-11(25)10-12(26)24(14(27)23(2)19-10)6-7-4-3-5-8(15)9(7)16/h3-5H,6H2,1-2H3,(H,17,18,21,25)
InChIKeySPGCCZDPBWQVNJ-UHFFFAOYSA-N
MW378.30 g/mol
LogP-0.96
Rot. Bonds4

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

4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 118652755) has the molecular formula C14H12F2N8O3 and a molecular weight of 378.30 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID118652755
Molecular FormulaC14H12F2N8O3
Molecular Weight378.30 g/mol
Exact Mass378.10
IUPAC Name4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)n(Cc2cccc(F)c2F)c1=O
InChIInChI=1S/C14H12F2N8O3/c1-22-13(18-20-21-22)17-11(25)10-12(26)24(14(27)23(2)19-10)6-7-4-3-5-8(15)9(7)16/h3-5H,6H2,1-2H3,(H,17,18,21,25)
InChIKeySPGCCZDPBWQVNJ-UHFFFAOYSA-N
XLogP-0.96
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 118652755) is 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)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(Cc2cccc(F)c2F)c1=O.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is SPGCCZDPBWQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N8O3/c1-22-13(18-20-21-22)17-11(25)10-12(26)24(14(27)23(2)19-10)6-7-4-3-5-8(15)9(7)16/h3-5H,6H2,1-2H3,(H,17,18,21,25).
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 378.30 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118652755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).