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

C12H14N4O2S — CID 91922344

IUPAC7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1C(=O)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H14N4O2S/c1-8-3-7-19-10(8)11(17)15-4-2-9-13-14-12(18)16(9)6-5-15/h3,7H,2,4-6H2,1H3,(H,14,18)
InChIKeyODWQLOOKBHJCET-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.64
Rot. Bonds1

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

7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922344) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922344
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccsc1C(=O)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H14N4O2S/c1-8-3-7-19-10(8)11(17)15-4-2-9-13-14-12(18)16(9)6-5-15/h3,7H,2,4-6H2,1H3,(H,14,18)
InChIKeyODWQLOOKBHJCET-UHFFFAOYSA-N
XLogP0.64
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 852647
N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852648
N-[1-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842305
N-[1-(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 11842306
N-[2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 852640
N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852651
3-ethyl-N-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]thiophene-2-carboxamide
CID 51093075
7-[(3-methyl-2-thienyl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922372
4-(4-methylbenzyl)-5-{1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91809890
2-Methyl-7-(3-methylthiophene-2-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910614
2-methyl-7-[2-(3-thienyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91910621
7-(2-thienylcarbonyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922343

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922344) is 7-(3-methylthiophene-2-carbonyl)-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-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccsc1C(=O)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is ODWQLOOKBHJCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-3-7-19-10(8)11(17)15-4-2-9-13-14-12(18)16(9)6-5-15/h3,7H,2,4-6H2,1H3,(H,14,18).
What are the key properties of 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 278.34 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).