5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C16H16FN5O3 — CID 70320619

IUPAC5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCC1(C)C=C(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)C=CC1F
InChIInChI=1S/C16H16FN5O3/c1-16(2)6-9(3-4-12(16)17)7-18-13(23)10-5-11(14(24)25)22-15(21-10)19-8-20-22/h3-6,8,12H,7H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyDISCBDDQQSAEPQ-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.41
Rot. Bonds4

About 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 70320619) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID70320619
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCC1(C)C=C(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)C=CC1F
InChIInChI=1S/C16H16FN5O3/c1-16(2)6-9(3-4-12(16)17)7-18-13(23)10-5-11(14(24)25)22-15(21-10)19-8-20-22/h3-6,8,12H,7H2,1-2H3,(H,18,23)(H,24,25)
InChIKeyDISCBDDQQSAEPQ-UHFFFAOYSA-N
XLogP1.41
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 70320619) is 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is CC1(C)C=C(CNC(=O)c2cc(C(=O)O)n3ncnc3n2)C=CC1F.
What is the InChIKey of 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is DISCBDDQQSAEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-16(2)6-9(3-4-12(16)17)7-18-13(23)10-5-11(14(24)25)22-15(21-10)19-8-20-22/h3-6,8,12H,7H2,1-2H3,(H,18,23)(H,24,25).
What are the key properties of 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 345.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 70320619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).