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

C13H18N4O2S — CID 167881996

IUPAC[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCOc1ccc(CCc2nc(N=S(C)(C)=O)n[nH]2)cc1
InChIInChI=1S/C13H18N4O2S/c1-19-11-7-4-10(5-8-11)6-9-12-14-13(16-15-12)17-20(2,3)18/h4-5,7-8H,6,9H2,1-3H3,(H,14,15,16)
InChIKeyGEIPDNNBLYWHCX-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.96
Rot. Bonds5

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

[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 167881996) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID167881996
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCOc1ccc(CCc2nc(N=S(C)(C)=O)n[nH]2)cc1
InChIInChI=1S/C13H18N4O2S/c1-19-11-7-4-10(5-8-11)6-9-12-14-13(16-15-12)17-20(2,3)18/h4-5,7-8H,6,9H2,1-3H3,(H,14,15,16)
InChIKeyGEIPDNNBLYWHCX-UHFFFAOYSA-N
XLogP1.96
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole
CID 61277923
1-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792807
1-[3-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine
CID 82568233
N-[3-(4-methoxyphenyl)propyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110288674
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71705341
N-[(4-methoxyphenyl)methyl]-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 43398042
2-[2-(4-methoxyphenyl)ethyl]-5,6-dimethyl-1H-benzimidazole
CID 60979184
4-(4-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 71700922
N-[3-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazol-4-yl]acetamide
CID 42686342
4-[2-(4-methoxyphenyl)ethyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 90979962
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane (CID 167881996) is [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is COc1ccc(CCc2nc(N=S(C)(C)=O)n[nH]2)cc1.
What is the InChIKey of [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is GEIPDNNBLYWHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-19-11-7-4-10(5-8-11)6-9-12-14-13(16-15-12)17-20(2,3)18/h4-5,7-8H,6,9H2,1-3H3,(H,14,15,16).
What are the key properties of [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane?
[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 294.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 167881996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).