N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C11H12ClN5O2 — CID 64547363

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C11H12ClN5O2/c12-10-2-1-9(17(18)19)5-8(10)6-13-4-3-11-14-7-15-16-11/h1-2,5,7,13H,3-4,6H2,(H,14,15,16)
InChIKeyIUFCAQYGYLXKBI-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.70
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64547363) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64547363
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C11H12ClN5O2/c12-10-2-1-9(17(18)19)5-8(10)6-13-4-3-11-14-7-15-16-11/h1-2,5,7,13H,3-4,6H2,(H,14,15,16)
InChIKeyIUFCAQYGYLXKBI-UHFFFAOYSA-N
XLogP1.70
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531114
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 91660690
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64547363) is N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is O=[N+]([O-])c1ccc(Cl)c(CNCCc2ncn[nH]2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is IUFCAQYGYLXKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c12-10-2-1-9(17(18)19)5-8(10)6-13-4-3-11-14-7-15-16-11/h1-2,5,7,13H,3-4,6H2,(H,14,15,16).
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 281.70 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64547363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).