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

C12H15N5O2S — CID 91922355

IUPAC7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1nc(C)c(C(=O)N2CCc3n[nH]c(=O)n3CC2)s1
InChIInChI=1S/C12H15N5O2S/c1-7-10(20-8(2)13-7)11(18)16-4-3-9-14-15-12(19)17(9)6-5-16/h3-6H2,1-2H3,(H,15,19)
InChIKeySDWHTDBAZBOKFB-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.34
Rot. Bonds1

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

7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922355) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922355
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1nc(C)c(C(=O)N2CCc3n[nH]c(=O)n3CC2)s1
InChIInChI=1S/C12H15N5O2S/c1-7-10(20-8(2)13-7)11(18)16-4-3-9-14-15-12(19)17(9)6-5-16/h3-6H2,1-2H3,(H,15,19)
InChIKeySDWHTDBAZBOKFB-UHFFFAOYSA-N
XLogP0.34
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922355) is 7-(2,4-dimethyl-1,3-thiazole-5-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-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1nc(C)c(C(=O)N2CCc3n[nH]c(=O)n3CC2)s1.
What is the InChIKey of 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is SDWHTDBAZBOKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-7-10(20-8(2)13-7)11(18)16-4-3-9-14-15-12(19)17(9)6-5-16/h3-6H2,1-2H3,(H,15,19).
What are the key properties of 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 293.35 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).