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

C16H21N5O — CID 97405205

IUPAC3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESc1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C16H21N5O/c1-3-14(9-17-6-1)20-7-2-8-21-16(10-20)15(18-19-21)12-22-11-13-4-5-13/h1,3,6,9,13H,2,4-5,7-8,10-12H2
InChIKeyDNMDWAHVXBGBOY-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.01
Rot. Bonds5

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

3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (PubChem CID 97405205) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
PubChem CID97405205
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESc1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1
InChIInChI=1S/C16H21N5O/c1-3-14(9-17-6-1)20-7-2-8-21-16(10-20)15(18-19-21)12-22-11-13-4-5-13/h1,3,6,9,13H,2,4-5,7-8,10-12H2
InChIKeyDNMDWAHVXBGBOY-UHFFFAOYSA-N
XLogP2.01
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (CID 97405205) is 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is c1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The InChIKey is DNMDWAHVXBGBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-14(9-17-6-1)20-7-2-8-21-16(10-20)15(18-19-21)12-22-11-13-4-5-13/h1,3,6,9,13H,2,4-5,7-8,10-12H2.
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
3-(cyclopropylmethoxymethyl)-5-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine has a molecular weight of 299.38 g/mol, XLogP of 2.01, 5 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-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97405205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).