(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone

C12H11N3OS — CID 2972732

IUPAC(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone
SMILESCC1Cn2c(nnc2C(=O)c2ccccc2)S1
InChIInChI=1S/C12H11N3OS/c1-8-7-15-11(13-14-12(15)17-8)10(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyNCUAZNBOULEUMH-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.00
Rot. Bonds2

About (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone

(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone (PubChem CID 2972732) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone
PubChem CID2972732
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone
SMILESCC1Cn2c(nnc2C(=O)c2ccccc2)S1
InChIInChI=1S/C12H11N3OS/c1-8-7-15-11(13-14-12(15)17-8)10(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyNCUAZNBOULEUMH-UHFFFAOYSA-N
XLogP2.00
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 650279
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
2-[(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 653283
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 865287
1-Phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 934425
2-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2745119
2-[(5-Cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 855126
2-[(5-Isopropyl-4-propyl-1,2,4-triazol-3-YL)sulfanyl]-1-phenylethanone
CID 856811
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 893493
2-[[4-Ethyl-5-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4350528
2-[[4-Ethyl-5-[2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 5045075
2-[4-Methyl-5-benzyl(1,2,4-triazol-3-ylthio)]-1-phenylethan-1-one
CID 866230

Frequently Asked Questions

What is the IUPAC name of (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone?
The IUPAC name of (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone (CID 2972732) is (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone.
What is the SMILES notation for (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone?
The canonical SMILES for (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone is CC1Cn2c(nnc2C(=O)c2ccccc2)S1.
What is the InChIKey of (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone?
The InChIKey is NCUAZNBOULEUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-8-7-15-11(13-14-12(15)17-8)10(16)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone?
(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone has a molecular weight of 245.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-phenylmethanone is sourced from PubChem (CID 2972732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).