N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline

C15H21N5O — CID 63172359

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline
SMILESCc1nnc(CNc2ccc(N3CCOCC3)cc2)n1C
InChIInChI=1S/C15H21N5O/c1-12-17-18-15(19(12)2)11-16-13-3-5-14(6-4-13)20-7-9-21-10-8-20/h3-6,16H,7-11H2,1-2H3
InChIKeyBREDRTZEICHJTI-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.57
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline (PubChem CID 63172359) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline
PubChem CID63172359
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline
SMILESCc1nnc(CNc2ccc(N3CCOCC3)cc2)n1C
InChIInChI=1S/C15H21N5O/c1-12-17-18-15(19(12)2)11-16-13-3-5-14(6-4-13)20-7-9-21-10-8-20/h3-6,16H,7-11H2,1-2H3
InChIKeyBREDRTZEICHJTI-UHFFFAOYSA-N
XLogP1.57
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylaniline
CID 60685164
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
4-morpholin-4-yl-N-(pyrimidin-2-ylmethyl)aniline
CID 63180269
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylaniline
CID 43644963
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylaniline
CID 65439905
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 43524751
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43524715
N-(2,2-dimethylpropyl)-4-morpholin-4-ylaniline
CID 20785895
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
4-morpholin-4-yl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60685189
N-butyl-4-morpholin-4-ylaniline
CID 28675754

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline (CID 63172359) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline is Cc1nnc(CNc2ccc(N3CCOCC3)cc2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is BREDRTZEICHJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-12-17-18-15(19(12)2)11-16-13-3-5-14(6-4-13)20-7-9-21-10-8-20/h3-6,16H,7-11H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 287.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 63172359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).