[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane

C12H16N4O2S — CID 167763290

IUPAC[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCOc1ccccc1Cc1nc(N=S(C)(C)=O)n[nH]1
InChIInChI=1S/C12H16N4O2S/c1-18-10-7-5-4-6-9(10)8-11-13-12(15-14-11)16-19(2,3)17/h4-7H,8H2,1-3H3,(H,13,14,15)
InChIKeyPEXOQHBJRLMJKO-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.76
Rot. Bonds4

About [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane

[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 167763290) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID167763290
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCOc1ccccc1Cc1nc(N=S(C)(C)=O)n[nH]1
InChIInChI=1S/C12H16N4O2S/c1-18-10-7-5-4-6-9(10)8-11-13-12(15-14-11)16-19(2,3)17/h4-7H,8H2,1-3H3,(H,13,14,15)
InChIKeyPEXOQHBJRLMJKO-UHFFFAOYSA-N
XLogP1.76
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 167763290) is [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is COc1ccccc1Cc1nc(N=S(C)(C)=O)n[nH]1.
What is the InChIKey of [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is PEXOQHBJRLMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-18-10-7-5-4-6-9(10)8-11-13-12(15-14-11)16-19(2,3)17/h4-7H,8H2,1-3H3,(H,13,14,15).
What are the key properties of [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 280.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 167763290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).