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

C14H18N4O2 — CID 62874178

IUPAC1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc2nnc(CC3(C(=O)O)CCCCC3)n2cn1
InChIInChI=1S/C14H18N4O2/c1-10-7-11-16-17-12(18(11)9-15-10)8-14(13(19)20)5-3-2-4-6-14/h7,9H,2-6,8H2,1H3,(H,19,20)
InChIKeyNYSACNKBDYKUPG-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.01
Rot. Bonds3

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

1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 62874178) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID62874178
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc2nnc(CC3(C(=O)O)CCCCC3)n2cn1
InChIInChI=1S/C14H18N4O2/c1-10-7-11-16-17-12(18(11)9-15-10)8-14(13(19)20)5-3-2-4-6-14/h7,9H,2-6,8H2,1H3,(H,19,20)
InChIKeyNYSACNKBDYKUPG-UHFFFAOYSA-N
XLogP2.01
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.01
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 62874178) is 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid is Cc1cc2nnc(CC3(C(=O)O)CCCCC3)n2cn1.
What is the InChIKey of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NYSACNKBDYKUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-7-11-16-17-12(18(11)9-15-10)8-14(13(19)20)5-3-2-4-6-14/h7,9H,2-6,8H2,1H3,(H,19,20).
What are the key properties of 1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.01, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62874178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).