3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C14H13N5O4 — CID 90013600

IUPAC3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)nnn3C)c1=O
InChIInChI=1S/C14H13N5O4/c1-3-18-12(20)9(13(21)22)7-19(14(18)23)8-4-5-11-10(6-8)15-16-17(11)2/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeyRTARHDWAIRDIMN-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.00
Rot. Bonds3

About 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 90013600) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID90013600
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)nnn3C)c1=O
InChIInChI=1S/C14H13N5O4/c1-3-18-12(20)9(13(21)22)7-19(14(18)23)8-4-5-11-10(6-8)15-16-17(11)2/h4-7H,3H2,1-2H3,(H,21,22)
InChIKeyRTARHDWAIRDIMN-UHFFFAOYSA-N
XLogP-0.00
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 90013600) is 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid is CCn1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)nnn3C)c1=O.
What is the InChIKey of 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is RTARHDWAIRDIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-3-18-12(20)9(13(21)22)7-19(14(18)23)8-4-5-11-10(6-8)15-16-17(11)2/h4-7H,3H2,1-2H3,(H,21,22).
What are the key properties of 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-methylbenzotriazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 90013600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).