N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine

C15H25N7O — CID 118740808

IUPACN',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCC1COCc2c(-c3ccnn3C)nnn2C1
InChIInChI=1S/C15H25N7O/c1-20(2)7-6-16-8-12-9-22-14(11-23-10-12)15(18-19-22)13-4-5-17-21(13)3/h4-5,12,16H,6-11H2,1-3H3
InChIKeyCTOYRZANPPBFMN-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.02
Rot. Bonds6

About N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine (PubChem CID 118740808) has the molecular formula C15H25N7O and a molecular weight of 319.41 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine
PubChem CID118740808
Molecular FormulaC15H25N7O
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC NameN',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCC1COCc2c(-c3ccnn3C)nnn2C1
InChIInChI=1S/C15H25N7O/c1-20(2)7-6-16-8-12-9-22-14(11-23-10-12)15(18-19-22)13-4-5-17-21(13)3/h4-5,12,16H,6-11H2,1-3H3
InChIKeyCTOYRZANPPBFMN-UHFFFAOYSA-N
XLogP-0.02
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine (CID 118740808) is N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine is CN(C)CCNCC1COCc2c(-c3ccnn3C)nnn2C1.
What is the InChIKey of N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine?
The InChIKey is CTOYRZANPPBFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O/c1-20(2)7-6-16-8-12-9-22-14(11-23-10-12)15(18-19-22)13-4-5-17-21(13)3/h4-5,12,16H,6-11H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine has a molecular weight of 319.41 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[3-(2-methylpyrazol-3-yl)-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 118740808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).