5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid

C9H15N5O3 — CID 103121487

IUPAC5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
SMILESCNC(=O)CCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C9H15N5O3/c1-11-7(15)3-2-4-14-6(5-10)8(9(16)17)12-13-14/h2-5,10H2,1H3,(H,11,15)(H,16,17)
InChIKeyBIHLNZSHGIEEFZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP-1.04
Rot. Bonds6

About 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid (PubChem CID 103121487) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
PubChem CID103121487
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
SMILESCNC(=O)CCCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C9H15N5O3/c1-11-7(15)3-2-4-14-6(5-10)8(9(16)17)12-13-14/h2-5,10H2,1H3,(H,11,15)(H,16,17)
InChIKeyBIHLNZSHGIEEFZ-UHFFFAOYSA-N
XLogP-1.04
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788
5-(aminomethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 103121827
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
5-(2-aminoethyl)-1-decyltriazole-4-carboxylic acid
CID 103119120
5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103121611
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(3-aminopropyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643302
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103121639

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid (CID 103121487) is 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid is CNC(=O)CCCn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
The InChIKey is BIHLNZSHGIEEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-11-7(15)3-2-4-14-6(5-10)8(9(16)17)12-13-14/h2-5,10H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of -1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).