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

C11H10ClN5O4 — CID 115457867

IUPAC2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ccc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C11H10ClN5O4/c12-9-3-8(17(20)21)1-2-10(9)13-4-7-5-16(15-14-7)6-11(18)19/h1-3,5,13H,4,6H2,(H,18,19)
InChIKeyDMHDNFQMNCNFQL-UHFFFAOYSA-N
MW311.69 g/mol
LogP1.54
Rot. Bonds6

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

2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457867) has the molecular formula C11H10ClN5O4 and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
PubChem CID115457867
Molecular FormulaC11H10ClN5O4
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ccc([N+](=O)[O-])cc2Cl)nn1
InChIInChI=1S/C11H10ClN5O4/c12-9-3-8(17(20)21)1-2-10(9)13-4-7-5-16(15-14-7)6-11(18)19/h1-3,5,13H,4,6H2,(H,18,19)
InChIKeyDMHDNFQMNCNFQL-UHFFFAOYSA-N
XLogP1.54
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
CID 47092326
2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457934
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid (CID 115457867) is 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNc2ccc([N+](=O)[O-])cc2Cl)nn1.
What is the InChIKey of 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid?
The InChIKey is DMHDNFQMNCNFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4/c12-9-3-8(17(20)21)1-2-10(9)13-4-7-5-16(15-14-7)6-11(18)19/h1-3,5,13H,4,6H2,(H,18,19).
What are the key properties of 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid has a molecular weight of 311.69 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).