2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid

C12H13N5O3 — CID 115457975

IUPAC2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
SMILESNC(=O)c1ccccc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H13N5O3/c13-12(20)9-3-1-2-4-10(9)14-5-8-6-17(16-15-8)7-11(18)19/h1-4,6,14H,5,7H2,(H2,13,20)(H,18,19)
InChIKeyFTBFUICBYAQGFU-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.07
Rot. Bonds6

About 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid

2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457975) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
PubChem CID115457975
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
SMILESNC(=O)c1ccccc1NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C12H13N5O3/c13-12(20)9-3-1-2-4-10(9)14-5-8-6-17(16-15-8)7-11(18)19/h1-4,6,14H,5,7H2,(H2,13,20)(H,18,19)
InChIKeyFTBFUICBYAQGFU-UHFFFAOYSA-N
XLogP0.07
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
CID 115457868
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-[4-[(4-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457897
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
CID 66269308
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
2-[4-[(5-bromo-2-cyanoanilino)methyl]triazol-1-yl]acetic acid
CID 114901173
2-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methyl]benzamide
CID 141324902
2-[2-[(2-carbamoylanilino)methyl]phenyl]acetic acid
CID 81313237
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid (CID 115457975) is 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid is NC(=O)c1ccccc1NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid?
The InChIKey is FTBFUICBYAQGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-12(20)9-3-1-2-4-10(9)14-5-8-6-17(16-15-8)7-11(18)19/h1-4,6,14H,5,7H2,(H2,13,20)(H,18,19).
What are the key properties of 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid has a molecular weight of 275.27 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).