N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine

C13H17N5O2 — CID 103114852

IUPACN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCCn1ncnc1CNCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N5O2/c1-3-17-13(15-9-16-17)8-14-7-11-5-4-6-12(10(11)2)18(19)20/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeySCMFLNNKBRPGEE-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.80
Rot. Bonds6

About N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine

N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (PubChem CID 103114852) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
PubChem CID103114852
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCCn1ncnc1CNCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N5O2/c1-3-17-13(15-9-16-17)8-14-7-11-5-4-6-12(10(11)2)18(19)20/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeySCMFLNNKBRPGEE-UHFFFAOYSA-N
XLogP1.80
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
CID 103111946
1-ethyl-5-(2-nitrophenyl)-1,2,4-triazole
CID 22493427
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114870
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (CID 103114852) is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is CCn1ncnc1CNCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The InChIKey is SCMFLNNKBRPGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-3-17-13(15-9-16-17)8-14-7-11-5-4-6-12(10(11)2)18(19)20/h4-6,9,14H,3,7-8H2,1-2H3.
What are the key properties of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine has a molecular weight of 275.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 103114852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).