N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine

C17H24N4O2S — CID 131950982

IUPACN-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(Cn2ncnc2CCN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H24N4O2S/c1-14-4-3-5-15(10-14)11-21-17(18-13-19-21)6-8-20(2)16-7-9-24(22,23)12-16/h3-5,10,13,16H,6-9,11-12H2,1-2H3
InChIKeyXUUWJEZNLVMQIW-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.30
Rot. Bonds6

About N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine

N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 131950982) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
PubChem CID131950982
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(Cn2ncnc2CCN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H24N4O2S/c1-14-4-3-5-15(10-14)11-21-17(18-13-19-21)6-8-20(2)16-7-9-24(22,23)12-16/h3-5,10,13,16H,6-9,11-12H2,1-2H3
InChIKeyXUUWJEZNLVMQIW-UHFFFAOYSA-N
XLogP1.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 97116515
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648588
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-(3-methylphenyl)acetamide
CID 113013706
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62556402
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
N-(1,1-dioxothiolan-3-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110411792
(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 99937969
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine (CID 131950982) is N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine is Cc1cccc(Cn2ncnc2CCN(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is XUUWJEZNLVMQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-14-4-3-5-15(10-14)11-21-17(18-13-19-21)6-8-20(2)16-7-9-24(22,23)12-16/h3-5,10,13,16H,6-9,11-12H2,1-2H3.
What are the key properties of N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine?
N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 348.47 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 131950982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).