1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid

C15H20N4O2 — CID 62874177

IUPAC1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1cc2nnc(CC3(C(=O)O)CCCCCC3)n2cn1
InChIInChI=1S/C15H20N4O2/c1-11-8-12-17-18-13(19(12)10-16-11)9-15(14(20)21)6-4-2-3-5-7-15/h8,10H,2-7,9H2,1H3,(H,20,21)
InChIKeyRTXKKINQGFBFPV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.40
Rot. Bonds3

About 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid

1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 62874177) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid
PubChem CID62874177
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1cc2nnc(CC3(C(=O)O)CCCCCC3)n2cn1
InChIInChI=1S/C15H20N4O2/c1-11-8-12-17-18-13(19(12)10-16-11)9-15(14(20)21)6-4-2-3-5-7-15/h8,10H,2-7,9H2,1H3,(H,20,21)
InChIKeyRTXKKINQGFBFPV-UHFFFAOYSA-N
XLogP2.40
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid (CID 62874177) is 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid is Cc1cc2nnc(CC3(C(=O)O)CCCCCC3)n2cn1.
What is the InChIKey of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is RTXKKINQGFBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-8-12-17-18-13(19(12)10-16-11)9-15(14(20)21)6-4-2-3-5-7-15/h8,10H,2-7,9H2,1H3,(H,20,21).
What are the key properties of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid?
1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 62874177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).