CID 166557762

C12H14BN3 — CID 166557762

IUPAC—
SMILES[B]c1cccc([C@H](C)Cc2nncn2C)c1
InChIInChI=1S/C12H14BN3/c1-9(6-12-15-14-8-16(12)2)10-4-3-5-11(13)7-10/h3-5,7-9H,6H2,1-2H3/t9-/m1/s1
InChIKeyWFYYHXKNZTXKIF-SECBINFHSA-N
MW211.08 g/mol
LogP0.96
Rot. Bonds3

About CID 166557762

CID 166557762 (PubChem CID 166557762) has the molecular formula C12H14BN3 and a molecular weight of 211.08 g/mol.

Molecular Properties

Compound NameCID 166557762
PubChem CID166557762
Molecular FormulaC12H14BN3
Molecular Weight211.08 g/mol
Exact Mass211.13
IUPAC Name—
SMILES[B]c1cccc([C@H](C)Cc2nncn2C)c1
InChIInChI=1S/C12H14BN3/c1-9(6-12-15-14-8-16(12)2)10-4-3-5-11(13)7-10/h3-5,7-9H,6H2,1-2H3/t9-/m1/s1
InChIKeyWFYYHXKNZTXKIF-SECBINFHSA-N
XLogP0.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.08
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-1H-pyridin-2-one
CID 139350433
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 166557308
6-(2-hydroxyethyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350184
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907
N-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139360877
4-(2-hydroxypropan-2-yl)-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 139349869
6-bromo-2-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349728
4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 150471175
1-(3-methoxyphenyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63328676
3,3-dimethyl-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2H-pyrrolo[2,3-b]pyridine-1-carboxamide
CID 175234190

Frequently Asked Questions

What is the IUPAC name of CID 166557762?
The IUPAC name of CID 166557762 (CID 166557762) is not available.
What is the SMILES notation for CID 166557762?
The canonical SMILES for CID 166557762 is [B]c1cccc([C@H](C)Cc2nncn2C)c1.
What is the InChIKey of CID 166557762?
The InChIKey is WFYYHXKNZTXKIF-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BN3/c1-9(6-12-15-14-8-16(12)2)10-4-3-5-11(13)7-10/h3-5,7-9H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of CID 166557762?
CID 166557762 has a molecular weight of 211.08 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166557762 is sourced from PubChem (CID 166557762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).