1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine

C15H22N6O — CID 118746568

IUPAC1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine
SMILESCn1nccc1-c1nnn2c1COCC(CNCC1CC1)C2
InChIInChI=1S/C15H22N6O/c1-20-13(4-5-17-20)15-14-10-22-9-12(8-21(14)19-18-15)7-16-6-11-2-3-11/h4-5,11-12,16H,2-3,6-10H2,1H3
InChIKeyNQPLFCHZIAPNBV-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.82
Rot. Bonds5

About 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine

1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine (PubChem CID 118746568) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine
PubChem CID118746568
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine
SMILESCn1nccc1-c1nnn2c1COCC(CNCC1CC1)C2
InChIInChI=1S/C15H22N6O/c1-20-13(4-5-17-20)15-14-10-22-9-12(8-21(14)19-18-15)7-16-6-11-2-3-11/h4-5,11-12,16H,2-3,6-10H2,1H3
InChIKeyNQPLFCHZIAPNBV-UHFFFAOYSA-N
XLogP0.82
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine?
The IUPAC name of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine (CID 118746568) is 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine?
The canonical SMILES for 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine is Cn1nccc1-c1nnn2c1COCC(CNCC1CC1)C2.
What is the InChIKey of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine?
The InChIKey is NQPLFCHZIAPNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-20-13(4-5-17-20)15-14-10-22-9-12(8-21(14)19-18-15)7-16-6-11-2-3-11/h4-5,11-12,16H,2-3,6-10H2,1H3.
What are the key properties of 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine?
1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine has a molecular weight of 302.38 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]methanamine is sourced from PubChem (CID 118746568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).