3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

C17H23N5O — CID 97381504

IUPAC3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESc1cncc(CN2CCCn3nnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C17H23N5O/c1-3-15(9-18-6-1)10-21-7-2-8-22-17(11-21)16(19-20-22)13-23-12-14-4-5-14/h1,3,6,9,14H,2,4-5,7-8,10-13H2
InChIKeyCIGYFEFKMDOXJK-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.01
Rot. Bonds6

About 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (PubChem CID 97381504) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
PubChem CID97381504
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESc1cncc(CN2CCCn3nnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C17H23N5O/c1-3-15(9-18-6-1)10-21-7-2-8-22-17(11-21)16(19-20-22)13-23-12-14-4-5-14/h1,3,6,9,14H,2,4-5,7-8,10-13H2
InChIKeyCIGYFEFKMDOXJK-UHFFFAOYSA-N
XLogP2.01
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine with MolForge

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Related Compounds

3-(Cyclopropylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381505
1-(Cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381677
3-(Cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97405205
[5-(Pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol
CID 97413546
4-[(5-Pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]morpholine
CID 97519701
5-(2-Methoxyethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739227
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739234
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739239
N-[(3-pyridin-4-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]cyclopropanesulfonamide
CID 118745167
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine
CID 118746802
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine
CID 118746805
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118747045

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (CID 97381504) is 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is c1cncc(CN2CCCn3nnc(COCC4CC4)c3C2)c1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The InChIKey is CIGYFEFKMDOXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-15(9-18-6-1)10-21-7-2-8-22-17(11-21)16(19-20-22)13-23-12-14-4-5-14/h1,3,6,9,14H,2,4-5,7-8,10-13H2.
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine has a molecular weight of 313.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).