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

C22H28N4O3 — CID 93177054

IUPAC(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
SMILESCCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC[C@@H](C)O)cc2)n1
InChIInChI=1S/C22H28N4O3/c1-4-28-13-14-29-22-24-21(18-7-5-16(2)6-8-18)26(25-22)20-11-9-19(10-12-20)23-15-17(3)27/h5-12,17,23,27H,4,13-15H2,1-3H3/t17-/m1/s1
InChIKeyCQRUJCNITBFYPC-QGZVFWFLSA-N
MW396.49 g/mol
LogP3.45
Rot. Bonds10

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

(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (PubChem CID 93177054) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
PubChem CID93177054
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
SMILESCCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC[C@@H](C)O)cc2)n1
InChIInChI=1S/C22H28N4O3/c1-4-28-13-14-29-22-24-21(18-7-5-16(2)6-8-18)26(25-22)20-11-9-19(10-12-20)23-15-17(3)27/h5-12,17,23,27H,4,13-15H2,1-3H3/t17-/m1/s1
InChIKeyCQRUJCNITBFYPC-QGZVFWFLSA-N
XLogP3.45
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.45
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

1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 46014147
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177027
1-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 42838444
N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3,5,5-trimethylhexanamide
CID 4536600
1-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 42838549
(2S)-1-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol
CID 93177065
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
(2S)-1-[4-[3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]anilino]-3-(2-methylpropoxy)propan-2-ol
CID 93176994
1-[4-[3-(2-ethoxyethoxy)-5-(furan-2-yl)-1,2,4-triazol-1-yl]anilino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42838466
1-[4-[3-(2-ethoxyethoxy)-5-thiophen-2-yl-1,2,4-triazol-1-yl]anilino]-3-phenylmethoxypropan-2-ol
CID 46014117
2-[4-[5-(2-ethoxyethoxy)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]ethanamine
CID 142920114
3-chloro-N-[4-[3-(2-ethoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4086000

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The IUPAC name of (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol (CID 93177054) is (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is CCOCCOc1nc(-c2ccc(C)cc2)n(-c2ccc(NC[C@@H](C)O)cc2)n1.
What is the InChIKey of (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
The InChIKey is CQRUJCNITBFYPC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-28-13-14-29-22-24-21(18-7-5-16(2)6-8-18)26(25-22)20-11-9-19(10-12-20)23-15-17(3)27/h5-12,17,23,27H,4,13-15H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol?
(2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol has a molecular weight of 396.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]anilino]propan-2-ol is sourced from PubChem (CID 93177054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).