1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid

C9H11N7O2 — CID 62054553

IUPAC1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1nnnn1C1CC1
InChIInChI=1S/C9H11N7O2/c1-5-8(9(17)18)11-13-15(5)4-7-10-12-14-16(7)6-2-3-6/h6H,2-4H2,1H3,(H,17,18)
InChIKeyGDQBNCUAADNHSP-UHFFFAOYSA-N
MW249.23 g/mol
LogP-0.35
Rot. Bonds4

About 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid

1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62054553) has the molecular formula C9H11N7O2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62054553
Molecular FormulaC9H11N7O2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1Cc1nnnn1C1CC1
InChIInChI=1S/C9H11N7O2/c1-5-8(9(17)18)11-13-15(5)4-7-10-12-14-16(7)6-2-3-6/h6H,2-4H2,1H3,(H,17,18)
InChIKeyGDQBNCUAADNHSP-UHFFFAOYSA-N
XLogP-0.35
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid (CID 62054553) is 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1Cc1nnnn1C1CC1.
What is the InChIKey of 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is GDQBNCUAADNHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O2/c1-5-8(9(17)18)11-13-15(5)4-7-10-12-14-16(7)6-2-3-6/h6H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid?
1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropyltetrazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).