7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one

C12H13N5OS — CID 61347249

IUPAC7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nc(Sc2cc3c(cc2N)NC(=O)CC3)n[nH]1
InChIInChI=1S/C12H13N5OS/c1-6-14-12(17-16-6)19-10-4-7-2-3-11(18)15-9(7)5-8(10)13/h4-5H,2-3,13H2,1H3,(H,15,18)(H,14,16,17)
InChIKeyBOZMTOWOBGPVBN-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.73
Rot. Bonds2

About 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one

7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 61347249) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID61347249
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nc(Sc2cc3c(cc2N)NC(=O)CC3)n[nH]1
InChIInChI=1S/C12H13N5OS/c1-6-14-12(17-16-6)19-10-4-7-2-3-11(18)15-9(7)5-8(10)13/h4-5H,2-3,13H2,1H3,(H,15,18)(H,14,16,17)
InChIKeyBOZMTOWOBGPVBN-UHFFFAOYSA-N
XLogP1.73
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one (CID 61347249) is 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one is Cc1nc(Sc2cc3c(cc2N)NC(=O)CC3)n[nH]1.
What is the InChIKey of 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BOZMTOWOBGPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-6-14-12(17-16-6)19-10-4-7-2-3-11(18)15-9(7)5-8(10)13/h4-5H,2-3,13H2,1H3,(H,15,18)(H,14,16,17).
What are the key properties of 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one?
7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 275.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 61347249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).