2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole

C14H14N4O2S2 — CID 95623168

IUPAC2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole
SMILESCOc1ccccc1-c1nc(Cn2cnnc2[S@](C)=O)cs1
InChIInChI=1S/C14H14N4O2S2/c1-20-12-6-4-3-5-11(12)13-16-10(8-21-13)7-18-9-15-17-14(18)22(2)19/h3-6,8-9H,7H2,1-2H3/t22-/m0/s1
InChIKeyWDMBKNNZMCYIGR-QFIPXVFZSA-N
MW334.43 g/mol
LogP2.20
Rot. Bonds5

About 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole

2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole (PubChem CID 95623168) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole
PubChem CID95623168
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole
SMILESCOc1ccccc1-c1nc(Cn2cnnc2[S@](C)=O)cs1
InChIInChI=1S/C14H14N4O2S2/c1-20-12-6-4-3-5-11(12)13-16-10(8-21-13)7-18-9-15-17-14(18)22(2)19/h3-6,8-9H,7H2,1-2H3/t22-/m0/s1
InChIKeyWDMBKNNZMCYIGR-QFIPXVFZSA-N
XLogP2.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole (CID 95623168) is 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole is COc1ccccc1-c1nc(Cn2cnnc2[S@](C)=O)cs1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole?
The InChIKey is WDMBKNNZMCYIGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-20-12-6-4-3-5-11(12)13-16-10(8-21-13)7-18-9-15-17-14(18)22(2)19/h3-6,8-9H,7H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole?
2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole has a molecular weight of 334.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-[[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 95623168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).