10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one

C12H14N4O2 — CID 67695679

IUPAC10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)C1C(C)N=NN1CC(=O)N2
InChIInChI=1S/C12H14N4O2/c1-7-12-9-5-8(18-2)3-4-10(9)13-11(17)6-16(12)15-14-7/h3-5,7,12H,6H2,1-2H3,(H,13,17)
InChIKeyTYJWQEPIQKVALF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.76
Rot. Bonds1

About 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one

10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 67695679) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID67695679
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESCOc1ccc2c(c1)C1C(C)N=NN1CC(=O)N2
InChIInChI=1S/C12H14N4O2/c1-7-12-9-5-8(18-2)3-4-10(9)13-11(17)6-16(12)15-14-7/h3-5,7,12H,6H2,1-2H3,(H,13,17)
InChIKeyTYJWQEPIQKVALF-UHFFFAOYSA-N
XLogP1.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one (CID 67695679) is 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one is COc1ccc2c(c1)C1C(C)N=NN1CC(=O)N2.
What is the InChIKey of 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is TYJWQEPIQKVALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-12-9-5-8(18-2)3-4-10(9)13-11(17)6-16(12)15-14-7/h3-5,7,12H,6H2,1-2H3,(H,13,17).
What are the key properties of 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one?
10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 246.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-1-methyl-1,5,7,11b-tetrahydrotriazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 67695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).