3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine

C13H18N4 — CID 97170573

IUPAC3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine
SMILESc1ccc2c(c1)CN(C[C@H]1CCCCN1)N=N2
InChIInChI=1S/C13H18N4/c1-2-7-13-11(5-1)9-17(16-15-13)10-12-6-3-4-8-14-12/h1-2,5,7,12,14H,3-4,6,8-10H2/t12-/m1/s1
InChIKeySQGVFHBOOGCMJA-GFCCVEGCSA-N
MW230.31 g/mol
LogP2.64
Rot. Bonds2

About 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine

3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine (PubChem CID 97170573) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine.

Molecular Properties

Compound Name3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine
PubChem CID97170573
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine
SMILESc1ccc2c(c1)CN(C[C@H]1CCCCN1)N=N2
InChIInChI=1S/C13H18N4/c1-2-7-13-11(5-1)9-17(16-15-13)10-12-6-3-4-8-14-12/h1-2,5,7,12,14H,3-4,6,8-10H2/t12-/m1/s1
InChIKeySQGVFHBOOGCMJA-GFCCVEGCSA-N
XLogP2.64
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238
2-methyl-1-(piperidin-2-ylmethyl)-2,3-dihydroindole
CID 24692606
2-[(3-phenylazetidin-1-yl)methyl]piperidine
CID 79677520
2-(2-piperidin-2-ylethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408872
2-(pyrrol-1-ylmethyl)piperidine
CID 54001676
3-methyl-1-(piperidin-2-ylmethyl)indazole
CID 84793021
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,4-dihydroquinazoline-2-thione
CID 97169874
3-(piperidin-2-ylmethyl)-1,2,3-benzotriazin-4-one;hydrochloride
CID 78053632
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 102819521
1-(piperidin-2-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 117030559
2-(2-piperidin-2-ylethyl)-3H-isoindol-1-one
CID 117030133
2-(1,2,3,4-tetrahydronaphthalen-1-yloxymethyl)piperidine
CID 54943160

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine?
The IUPAC name of 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine (CID 97170573) is 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine.
What is the SMILES notation for 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine?
The canonical SMILES for 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine is c1ccc2c(c1)CN(C[C@H]1CCCCN1)N=N2.
What is the InChIKey of 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine?
The InChIKey is SQGVFHBOOGCMJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-7-13-11(5-1)9-17(16-15-13)10-12-6-3-4-8-14-12/h1-2,5,7,12,14H,3-4,6,8-10H2/t12-/m1/s1.
What are the key properties of 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine?
3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine has a molecular weight of 230.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-piperidin-2-yl]methyl]-4H-1,2,3-benzotriazine is sourced from PubChem (CID 97170573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).