2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

C11H8ClN5O3 — CID 114388774

IUPAC2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(=O)O)c1)Nc1nccnn1
InChIInChI=1S/C11H8ClN5O3/c12-8-2-1-6(5-7(8)9(18)19)15-11(20)16-10-13-3-4-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyMWMRWNIFSVSDQU-UHFFFAOYSA-N
MW293.67 g/mol
LogP1.87
Rot. Bonds3

About 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid

2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (PubChem CID 114388774) has the molecular formula C11H8ClN5O3 and a molecular weight of 293.67 g/mol. Its IUPAC name is 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
PubChem CID114388774
Molecular FormulaC11H8ClN5O3
Molecular Weight293.67 g/mol
Exact Mass293.03
IUPAC Name2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(=O)O)c1)Nc1nccnn1
InChIInChI=1S/C11H8ClN5O3/c12-8-2-1-6(5-7(8)9(18)19)15-11(20)16-10-13-3-4-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20)
InChIKeyMWMRWNIFSVSDQU-UHFFFAOYSA-N
XLogP1.87
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-4-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388674
3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270975
3-bromo-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388650
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388639
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
2-chloro-5-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106191652
2-chloro-5-[(5-chloropyrazine-2-carbonyl)amino]benzoic acid
CID 107371455
2-chloro-5-[(2,5-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 114917869
2-(1,2,4-triazin-3-ylcarbamoylamino)acetic acid
CID 114388624
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid (CID 114388774) is 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(Cl)c(C(=O)O)c1)Nc1nccnn1.
What is the InChIKey of 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is MWMRWNIFSVSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O3/c12-8-2-1-6(5-7(8)9(18)19)15-11(20)16-10-13-3-4-14-17-10/h1-5H,(H,18,19)(H2,13,15,16,17,20).
What are the key properties of 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid?
2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid has a molecular weight of 293.67 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114388774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).