1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

C16H21N5O — CID 121229616

IUPAC1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESc1cncc(COCC2NCCc3c2nnn3CC2CC2)c1
InChIInChI=1S/C16H21N5O/c1-2-13(8-17-6-1)10-22-11-14-16-15(5-7-18-14)21(20-19-16)9-12-3-4-12/h1-2,6,8,12,14,18H,3-5,7,9-11H2
InChIKeyITDQVOKEYCGKND-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.49
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine

1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (PubChem CID 121229616) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
PubChem CID121229616
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
SMILESc1cncc(COCC2NCCc3c2nnn3CC2CC2)c1
InChIInChI=1S/C16H21N5O/c1-2-13(8-17-6-1)10-22-11-14-16-15(5-7-18-14)21(20-19-16)9-12-3-4-12/h1-2,6,8,12,14,18H,3-5,7,9-11H2
InChIKeyITDQVOKEYCGKND-UHFFFAOYSA-N
XLogP1.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The IUPAC name of 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine (CID 121229616) is 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is c1cncc(COCC2NCCc3c2nnn3CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
The InChIKey is ITDQVOKEYCGKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-13(8-17-6-1)10-22-11-14-16-15(5-7-18-14)21(20-19-16)9-12-3-4-12/h1-2,6,8,12,14,18H,3-5,7,9-11H2.
What are the key properties of 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine?
1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine has a molecular weight of 299.38 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(pyridin-3-ylmethoxymethyl)-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine is sourced from PubChem (CID 121229616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).