1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol

C21H26N4O3 — CID 42838549

IUPAC1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NCC(C)O)cc2)n1
InChIInChI=1S/C21H26N4O3/c1-15-6-4-5-7-19(15)20-23-21(28-13-12-27-3)24-25(20)18-10-8-17(9-11-18)22-14-16(2)26/h4-11,16,22,26H,12-14H2,1-3H3
InChIKeyLONYOORXNBNEHH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.06
Rot. Bonds9

About 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol

1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (PubChem CID 42838549) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
PubChem CID42838549
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
SMILESCOCCOc1nc(-c2ccccc2C)n(-c2ccc(NCC(C)O)cc2)n1
InChIInChI=1S/C21H26N4O3/c1-15-6-4-5-7-19(15)20-23-21(28-13-12-27-3)24-25(20)18-10-8-17(9-11-18)22-14-16(2)26/h4-11,16,22,26H,12-14H2,1-3H3
InChIKeyLONYOORXNBNEHH-UHFFFAOYSA-N
XLogP3.06
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol
CID 46014100
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177054
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
1-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-phenoxypropan-2-ol
CID 46014119
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 46014147
N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 74827859

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The IUPAC name of 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (CID 42838549) is 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.
What is the SMILES notation for 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The canonical SMILES for 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is COCCOc1nc(-c2ccccc2C)n(-c2ccc(NCC(C)O)cc2)n1.
What is the InChIKey of 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The InChIKey is LONYOORXNBNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-6-4-5-7-19(15)20-23-21(28-13-12-27-3)24-25(20)18-10-8-17(9-11-18)22-14-16(2)26/h4-11,16,22,26H,12-14H2,1-3H3.
What are the key properties of 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol has a molecular weight of 382.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is sourced from PubChem (CID 42838549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).