2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid

C12H15N5O2 — CID 83181635

IUPAC2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CC)n(-c2ncc(C(=O)O)c(C)n2)n1
InChIInChI=1S/C12H15N5O2/c1-4-9-15-10(5-2)17(16-9)12-13-6-8(11(18)19)7(3)14-12/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyKWSKTCOVNVDJAP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.19
Rot. Bonds4

About 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid

2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83181635) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID83181635
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(CC)n(-c2ncc(C(=O)O)c(C)n2)n1
InChIInChI=1S/C12H15N5O2/c1-4-9-15-10(5-2)17(16-9)12-13-6-8(11(18)19)7(3)14-12/h6H,4-5H2,1-3H3,(H,18,19)
InChIKeyKWSKTCOVNVDJAP-UHFFFAOYSA-N
XLogP1.19
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid (CID 83181635) is 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid is CCc1nc(CC)n(-c2ncc(C(=O)O)c(C)n2)n1.
What is the InChIKey of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is KWSKTCOVNVDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-4-9-15-10(5-2)17(16-9)12-13-6-8(11(18)19)7(3)14-12/h6H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid?
2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2,4-triazol-1-yl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).