5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid

C10H13F2N5O4 — CID 102644424

IUPAC5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)NC(=O)NC(=O)Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C10H13F2N5O4/c1-4(2)13-10(21)14-5(18)3-17-7(8(11)12)6(9(19)20)15-16-17/h4,8H,3H2,1-2H3,(H,19,20)(H2,13,14,18,21)
InChIKeyUKWPYGFQOMMPID-UHFFFAOYSA-N
MW305.24 g/mol
LogP0.15
Rot. Bonds5

About 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 102644424) has the molecular formula C10H13F2N5O4 and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
PubChem CID102644424
Molecular FormulaC10H13F2N5O4
Molecular Weight305.24 g/mol
Exact Mass305.09
IUPAC Name5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)NC(=O)NC(=O)Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C10H13F2N5O4/c1-4(2)13-10(21)14-5(18)3-17-7(8(11)12)6(9(19)20)15-16-17/h4,8H,3H2,1-2H3,(H,19,20)(H2,13,14,18,21)
InChIKeyUKWPYGFQOMMPID-UHFFFAOYSA-N
XLogP0.15
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(cyclopentylamino)-2-oxoethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644652
5-(difluoromethyl)-1-(3-hydroxypropyl)triazole-4-carboxylic acid
CID 102644503
2-(5-oxo-4-phenyltetrazol-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 17408499
5-(difluoromethyl)-1-(2,3-dihydroxypropyl)triazole-4-carboxylic acid
CID 102644452
5-(difluoromethyl)-1-(4,4-dimethylpentyl)triazole-4-carboxylic acid
CID 114210116
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644010
methyl 1-[2-(methylcarbamoylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644126
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
5-(difluoromethyl)-1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102644714
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid (CID 102644424) is 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid is CC(C)NC(=O)NC(=O)Cn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is UKWPYGFQOMMPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N5O4/c1-4(2)13-10(21)14-5(18)3-17-7(8(11)12)6(9(19)20)15-16-17/h4,8H,3H2,1-2H3,(H,19,20)(H2,13,14,18,21).
What are the key properties of 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 305.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).