(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol

C27H26N6O2 — CID 140966221

IUPAC(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol
SMILESCOc1ccc(C(Nc2ncnn3c(C[C@@H](C)O)nnc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N6O2/c1-19(34)17-24-31-32-26-25(28-18-29-33(24)26)30-27(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(35-2)16-14-22/h3-16,18-19,34H,17H2,1-2H3,(H,28,29,30)/t19-/m1/s1
InChIKeyRCMSIKWAIDNBKA-LJQANCHMSA-N
MW466.55 g/mol
LogP3.86
Rot. Bonds8

About (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol

(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol (PubChem CID 140966221) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol
PubChem CID140966221
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol
SMILESCOc1ccc(C(Nc2ncnn3c(C[C@@H](C)O)nnc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N6O2/c1-19(34)17-24-31-32-26-25(28-18-29-33(24)26)30-27(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(35-2)16-14-22/h3-16,18-19,34H,17H2,1-2H3,(H,28,29,30)/t19-/m1/s1
InChIKeyRCMSIKWAIDNBKA-LJQANCHMSA-N
XLogP3.86
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
CID 155652914
N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 175951345
(2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol
CID 176760685
1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
CID 140966225
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-ethenyl-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol
CID 91234961
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
CID 130427765
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
CID 58657756
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol?
The IUPAC name of (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol (CID 140966221) is (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol is COc1ccc(C(Nc2ncnn3c(C[C@@H](C)O)nnc23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol?
The InChIKey is RCMSIKWAIDNBKA-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-19(34)17-24-31-32-26-25(28-18-29-33(24)26)30-27(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(35-2)16-14-22/h3-16,18-19,34H,17H2,1-2H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol?
(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol has a molecular weight of 466.55 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol is sourced from PubChem (CID 140966221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).