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

C12H16N4OS — CID 91922372

IUPAC7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1CN1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H16N4OS/c1-9-3-7-18-10(9)8-15-4-2-11-13-14-12(17)16(11)6-5-15/h3,7H,2,4-6,8H2,1H3,(H,14,17)
InChIKeyJVTAFVHKSFHSNK-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.00
Rot. Bonds2

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

7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922372) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922372
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1CN1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H16N4OS/c1-9-3-7-18-10(9)8-15-4-2-11-13-14-12(17)16(11)6-5-15/h3,7H,2,4-6,8H2,1H3,(H,14,17)
InChIKeyJVTAFVHKSFHSNK-UHFFFAOYSA-N
XLogP1.00
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922372) is 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccsc1CN1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is JVTAFVHKSFHSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-9-3-7-18-10(9)8-15-4-2-11-13-14-12(17)16(11)6-5-15/h3,7H,2,4-6,8H2,1H3,(H,14,17).
What are the key properties of 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 264.35 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).