4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C14H10ClN9O3 — CID 118652734

IUPAC4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)n(-c2ccc(Cl)c(C#N)c2)c1=O
InChIInChI=1S/C14H10ClN9O3/c1-22-13(18-20-21-22)17-11(25)10-12(26)24(14(27)23(2)19-10)8-3-4-9(15)7(5-8)6-16/h3-5H,1-2H3,(H,17,18,21,25)
InChIKeyOVACKFNPSGMHSB-UHFFFAOYSA-N
MW387.75 g/mol
LogP-0.77
Rot. Bonds3

About 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 118652734) has the molecular formula C14H10ClN9O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID118652734
Molecular FormulaC14H10ClN9O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Name4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCn1nnnc1NC(=O)c1nn(C)c(=O)n(-c2ccc(Cl)c(C#N)c2)c1=O
InChIInChI=1S/C14H10ClN9O3/c1-22-13(18-20-21-22)17-11(25)10-12(26)24(14(27)23(2)19-10)8-3-4-9(15)7(5-8)6-16/h3-5H,1-2H3,(H,17,18,21,25)
InChIKeyOVACKFNPSGMHSB-UHFFFAOYSA-N
XLogP-0.77
TPSA153.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.75
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(4-chlorophenyl)-2-methyl-3,5-dioxo-N-(1-propyltetrazol-5-yl)-1,2,4-triazine-6-carboxamide
CID 118652771
4-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 118652762
3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
CID 4510830
4-[(2,3-difluorophenyl)methyl]-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 118652755
4-chloro-1-methyl-5-(3-methylsulfonylphenyl)-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
CID 118347373
4-hydroxy-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxo-5-phenylpyridazine-3-carboxamide
CID 134354262
6-acetyl-4-(3-chloro-4-fluorophenyl)-2-methyl-1,2,4-triazine-3,5-dione
CID 118652697
(5-chloro-1-methyl-6-oxo-2-pyridinyl) N-(1-methyltetrazol-5-yl)carbamate
CID 90010261
4-amino-N-(4-chloro-3-cyanophenyl)-1-methylpyrazole-3-carboxamide
CID 65354494
5-chloro-N-(1-methyltetrazol-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 138052709
4-chloro-5-(4-chlorohexan-3-yl)-1-methyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
CID 145221582
4-(butylamino)-1,5-dimethyl-N-(1-methyltetrazol-5-yl)-6-oxopyridazine-3-carboxamide
CID 118347370

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 118652734) is 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cn1nnnc1NC(=O)c1nn(C)c(=O)n(-c2ccc(Cl)c(C#N)c2)c1=O.
What is the InChIKey of 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is OVACKFNPSGMHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN9O3/c1-22-13(18-20-21-22)17-11(25)10-12(26)24(14(27)23(2)19-10)8-3-4-9(15)7(5-8)6-16/h3-5H,1-2H3,(H,17,18,21,25).
What are the key properties of 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 387.75 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-cyanophenyl)-2-methyl-N-(1-methyltetrazol-5-yl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118652734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).