[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone

C16H20N6O2 — CID 97381510

IUPAC[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C16H20N6O2/c23-16(13-4-5-17-18-8-13)21-6-1-7-22-15(9-21)14(19-20-22)11-24-10-12-2-3-12/h4-5,8,12H,1-3,6-7,9-11H2
InChIKeyNGRFQSCQQYAYSP-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.04
Rot. Bonds5

About [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone

[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97381510) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
PubChem CID97381510
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCCn2nnc(COCC3CC3)c2C1
InChIInChI=1S/C16H20N6O2/c23-16(13-4-5-17-18-8-13)21-6-1-7-22-15(9-21)14(19-20-22)11-24-10-12-2-3-12/h4-5,8,12H,1-3,6-7,9-11H2
InChIKeyNGRFQSCQQYAYSP-UHFFFAOYSA-N
XLogP1.04
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (CID 97381510) is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCCn2nnc(COCC3CC3)c2C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is NGRFQSCQQYAYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c23-16(13-4-5-17-18-8-13)21-6-1-7-22-15(9-21)14(19-20-22)11-24-10-12-2-3-12/h4-5,8,12H,1-3,6-7,9-11H2.
What are the key properties of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 328.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).