1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C10H14N4O3 — CID 55029562

IUPAC1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCC1CC1
InChIInChI=1S/C10H14N4O3/c1-6-9(10(16)17)12-13-14(6)5-8(15)11-4-7-2-3-7/h7H,2-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyMBLZSNOOUQHPCI-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.19
Rot. Bonds5

About 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 55029562) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID55029562
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCC1CC1
InChIInChI=1S/C10H14N4O3/c1-6-9(10(16)17)12-13-14(6)5-8(15)11-4-7-2-3-7/h7H,2-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyMBLZSNOOUQHPCI-UHFFFAOYSA-N
XLogP-0.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 55029562) is 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is MBLZSNOOUQHPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-6-9(10(16)17)12-13-14(6)5-8(15)11-4-7-2-3-7/h7H,2-5H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 238.25 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 55029562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).