2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol

C15H17N3O2 — CID 136822352

IUPAC2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
SMILESCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1O
InChIInChI=1S/C15H17N3O2/c1-20-12-8-10(2-3-11(12)19)14-15-13(16-17-14)9-4-6-18(15)7-5-9/h2-3,8-9,19H,4-7H2,1H3,(H,16,17)
InChIKeyHJLRLAWGHXNXDR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.49
Rot. Bonds2

About 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol

2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol (PubChem CID 136822352) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol.

Molecular Properties

Compound Name2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
PubChem CID136822352
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
SMILESCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1O
InChIInChI=1S/C15H17N3O2/c1-20-12-8-10(2-3-11(12)19)14-15-13(16-17-14)9-4-6-18(15)7-5-9/h2-3,8-9,19H,4-7H2,1H3,(H,16,17)
InChIKeyHJLRLAWGHXNXDR-UHFFFAOYSA-N
XLogP2.49
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110535039
3-(3,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110538902
3-(3-bromo-4-propoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110534979
2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
CID 136781732
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110536229
3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110534662
2-methoxy-4-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]phenol
CID 136816819
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
N-[5-cyclopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 42685663
4-[3-(4-hydroxy-3-methoxyphenyl)benzo[g]quinoxalin-2-yl]-2-methoxyphenol
CID 1309066
2-(4-hydroxy-3-methoxyphenyl)-4-methyl-1,4-dihydroimidazol-5-one
CID 136827204
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
The IUPAC name of 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol (CID 136822352) is 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol.
What is the SMILES notation for 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
The canonical SMILES for 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol is COc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1O.
What is the InChIKey of 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
The InChIKey is HJLRLAWGHXNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-20-12-8-10(2-3-11(12)19)14-15-13(16-17-14)9-4-6-18(15)7-5-9/h2-3,8-9,19H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol has a molecular weight of 271.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol is sourced from PubChem (CID 136822352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).