2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid

C10H9ClN6O4 — CID 115457934

IUPAC2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ncc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9ClN6O4/c11-6-1-8(17(20)21)10(12-2-6)13-3-7-4-16(15-14-7)5-9(18)19/h1-2,4H,3,5H2,(H,12,13)(H,18,19)
InChIKeyPNEZEJMPDUQVNU-UHFFFAOYSA-N
MW312.67 g/mol
LogP0.93
Rot. Bonds6

About 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457934) has the molecular formula C10H9ClN6O4 and a molecular weight of 312.67 g/mol. Its IUPAC name is 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457934
Molecular FormulaC10H9ClN6O4
Molecular Weight312.67 g/mol
Exact Mass312.04
IUPAC Name2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNc2ncc(Cl)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H9ClN6O4/c11-6-1-8(17(20)21)10(12-2-6)13-3-7-4-16(15-14-7)5-9(18)19/h1-2,4H,3,5H2,(H,12,13)(H,18,19)
InChIKeyPNEZEJMPDUQVNU-UHFFFAOYSA-N
XLogP0.93
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867
5-chloro-3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111474
2-[4-[[(3-methylpyrazin-2-yl)amino]methyl]triazol-1-yl]acetic acid
CID 83065169
2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
5-[(5-chloro-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238716
N-[(6-amino-3-pyridinyl)methyl]-5-chloro-3-nitropyridin-2-amine
CID 86807809
N-[(4-aminophenyl)methyl]-5-chloro-3-nitropyridin-2-amine
CID 116650490
2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698151
4-[(5-chloro-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842697
2-[4-[(pyrimidin-4-ylamino)methyl]triazol-1-yl]acetic acid
CID 115457928
2-[4-[(quinazolin-2-ylamino)methyl]triazol-1-yl]acetic acid
CID 114788647
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid (CID 115457934) is 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNc2ncc(Cl)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is PNEZEJMPDUQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6O4/c11-6-1-8(17(20)21)10(12-2-6)13-3-7-4-16(15-14-7)5-9(18)19/h1-2,4H,3,5H2,(H,12,13)(H,18,19).
What are the key properties of 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 312.67 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).