1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

C10H11N7O4 — CID 103115502

IUPAC1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC(=O)NC(N)=O
InChIInChI=1S/C10H11N7O4/c1-16-4-12-2-5(16)8-7(9(19)20)14-15-17(8)3-6(18)13-10(11)21/h2,4H,3H2,1H3,(H,19,20)(H3,11,13,18,21)
InChIKeyMQMLNZNIQKRGAY-UHFFFAOYSA-N
MW293.24 g/mol
LogP-1.43
Rot. Bonds4

About 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115502) has the molecular formula C10H11N7O4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115502
Molecular FormulaC10H11N7O4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC(=O)NC(N)=O
InChIInChI=1S/C10H11N7O4/c1-16-4-12-2-5(16)8-7(9(19)20)14-15-17(8)3-6(18)13-10(11)21/h2,4H,3H2,1H3,(H,19,20)(H3,11,13,18,21)
InChIKeyMQMLNZNIQKRGAY-UHFFFAOYSA-N
XLogP-1.43
TPSA158.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(methylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115602
5-(3-methylimidazol-4-yl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 103115508
5-(3-methylimidazol-4-yl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 103115594
1-(3-hydroxy-3-methylbutyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115550
5-(3-methylimidazol-4-yl)-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052673
5-(3-methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115560
5-(3-methylimidazol-4-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 103115581
ethyl 5-(3-methylimidazol-4-yl)-1-pentyltriazole-4-carboxylate
CID 103115844
ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
1-[(3-methylimidazol-4-yl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642498
5-(furan-2-yl)-1-[2-(methylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82211199

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (CID 103115502) is 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CC(=O)NC(N)=O.
What is the InChIKey of 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is MQMLNZNIQKRGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O4/c1-16-4-12-2-5(16)8-7(9(19)20)14-15-17(8)3-6(18)13-10(11)21/h2,4H,3H2,1H3,(H,19,20)(H3,11,13,18,21).
What are the key properties of 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 293.24 g/mol, XLogP of -1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamoylamino)-2-oxoethyl]-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).