8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C17H25N5O — CID 131694585

IUPAC8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1ccc(OCc2nnc3n2CCN(C(C)C)C(C)C3)cn1
InChIInChI=1S/C17H25N5O/c1-12(2)21-7-8-22-16(9-14(21)4)19-20-17(22)11-23-15-6-5-13(3)18-10-15/h5-6,10,12,14H,7-9,11H2,1-4H3
InChIKeyQRMAIKAWCGDYFI-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.22
Rot. Bonds4

About 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 131694585) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID131694585
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1ccc(OCc2nnc3n2CCN(C(C)C)C(C)C3)cn1
InChIInChI=1S/C17H25N5O/c1-12(2)21-7-8-22-16(9-14(21)4)19-20-17(22)11-23-15-6-5-13(3)18-10-15/h5-6,10,12,14H,7-9,11H2,1-4H3
InChIKeyQRMAIKAWCGDYFI-UHFFFAOYSA-N
XLogP2.22
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 131694585) is 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1ccc(OCc2nnc3n2CCN(C(C)C)C(C)C3)cn1.
What is the InChIKey of 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is QRMAIKAWCGDYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12(2)21-7-8-22-16(9-14(21)4)19-20-17(22)11-23-15-6-5-13(3)18-10-15/h5-6,10,12,14H,7-9,11H2,1-4H3.
What are the key properties of 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 315.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-7-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 131694585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).