[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol

C13H17N5O — CID 97413546

IUPAC[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
SMILESOCc1nnn2c1CN(Cc1cccnc1)CCC2
InChIInChI=1S/C13H17N5O/c19-10-12-13-9-17(5-2-6-18(13)16-15-12)8-11-3-1-4-14-7-11/h1,3-4,7,19H,2,5-6,8-10H2
InChIKeyHEWBXLLMIQPUNQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.57
Rot. Bonds3

About [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol

[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol (PubChem CID 97413546) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol.

Molecular Properties

Compound Name[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
PubChem CID97413546
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
SMILESOCc1nnn2c1CN(Cc1cccnc1)CCC2
InChIInChI=1S/C13H17N5O/c19-10-12-13-9-17(5-2-6-18(13)16-15-12)8-11-3-1-4-14-7-11/h1,3-4,7,19H,2,5-6,8-10H2
InChIKeyHEWBXLLMIQPUNQ-UHFFFAOYSA-N
XLogP0.57
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The IUPAC name of [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol (CID 97413546) is [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol.
What is the SMILES notation for [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The canonical SMILES for [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol is OCc1nnn2c1CN(Cc1cccnc1)CCC2.
What is the InChIKey of [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
The InChIKey is HEWBXLLMIQPUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c19-10-12-13-9-17(5-2-6-18(13)16-15-12)8-11-3-1-4-14-7-11/h1,3-4,7,19H,2,5-6,8-10H2.
What are the key properties of [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol?
[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol has a molecular weight of 259.31 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol is sourced from PubChem (CID 97413546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).