N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline

C17H24N4O2 — CID 53264684

IUPACN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
SMILESCCOc1ccc(NCCc2nc(C3CC3)n[nH]2)cc1OCC
InChIInChI=1S/C17H24N4O2/c1-3-22-14-8-7-13(11-15(14)23-4-2)18-10-9-16-19-17(21-20-16)12-5-6-12/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyOFCDSOVENLTISA-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.13
Rot. Bonds9

About N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline

N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline (PubChem CID 53264684) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
PubChem CID53264684
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
SMILESCCOc1ccc(NCCc2nc(C3CC3)n[nH]2)cc1OCC
InChIInChI=1S/C17H24N4O2/c1-3-22-14-8-7-13(11-15(14)23-4-2)18-10-9-16-19-17(21-20-16)12-5-6-12/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H,19,20,21)
InChIKeyOFCDSOVENLTISA-UHFFFAOYSA-N
XLogP3.13
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
CID 53264692
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylaniline
CID 53264447
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
3,4-diethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79699182
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopropanamine
CID 61338146
3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527460
N-[2-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)ethyl]-2-methylaniline
CID 61339126
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
4-[5-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131927834
2-cyclopropyl-6-(2-ethoxyphenyl)-N-ethylpyrimidin-4-amine
CID 80949016
3,4-diethoxy-N-(oxolan-3-ylmethyl)aniline
CID 43193089
3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 61336550

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
The IUPAC name of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline (CID 53264684) is N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline.
What is the SMILES notation for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
The canonical SMILES for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline is CCOc1ccc(NCCc2nc(C3CC3)n[nH]2)cc1OCC.
What is the InChIKey of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
The InChIKey is OFCDSOVENLTISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-22-14-8-7-13(11-15(14)23-4-2)18-10-9-16-19-17(21-20-16)12-5-6-12/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline has a molecular weight of 316.41 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline is sourced from PubChem (CID 53264684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).