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

C15H19ClN4O2S — CID 97116515

IUPAC(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCc1ncnn1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN4O2S/c1-19(12-7-9-23(21,22)10-12)8-6-15-17-11-18-20(15)14-5-3-2-4-13(14)16/h2-5,11-12H,6-10H2,1H3/t12-/m0/s1
InChIKeyZRKXRKSXYIRDSV-LBPRGKRZSA-N
MW354.86 g/mol
LogP1.58
Rot. Bonds5

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

(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 97116515) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID97116515
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCc1ncnn1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN4O2S/c1-19(12-7-9-23(21,22)10-12)8-6-15-17-11-18-20(15)14-5-3-2-4-13(14)16/h2-5,11-12H,6-10H2,1H3/t12-/m0/s1
InChIKeyZRKXRKSXYIRDSV-LBPRGKRZSA-N
XLogP1.58
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 131950982
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 75682393
(3S)-N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 51598738
(3S)-N-[2-[5-(1H-indol-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 136696875
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 25328626
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593847
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
CID 97456931
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 97116515) is (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCc1ncnn1-c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZRKXRKSXYIRDSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-19(12-7-9-23(21,22)10-12)8-6-15-17-11-18-20(15)14-5-3-2-4-13(14)16/h2-5,11-12H,6-10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 354.86 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 97116515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).