2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H18N4OS — CID 91922410

IUPAC2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1CN1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C13H18N4OS/c1-10-4-8-19-11(10)9-16-5-3-12-14-15(2)13(18)17(12)7-6-16/h4,8H,3,5-7,9H2,1-2H3
InChIKeyPUWOKJSDMPAEPV-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.01
Rot. Bonds2

About 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922410) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922410
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1CN1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C13H18N4OS/c1-10-4-8-19-11(10)9-16-5-3-12-14-15(2)13(18)17(12)7-6-16/h4,8H,3,5-7,9H2,1-2H3
InChIKeyPUWOKJSDMPAEPV-UHFFFAOYSA-N
XLogP1.01
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922410) is 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccsc1CN1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is PUWOKJSDMPAEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-10-4-8-19-11(10)9-16-5-3-12-14-15(2)13(18)17(12)7-6-16/h4,8H,3,5-7,9H2,1-2H3.
What are the key properties of 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 278.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).