4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine

C16H17N5O2S2 — CID 72873243

IUPAC4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2nc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)cs1
InChIInChI=1S/C16H17N5O2S2/c1-17-16-18-13(9-24-16)15-19-14(11-5-3-2-4-6-11)20-21(15)12-7-8-25(22,23)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,17,18)
InChIKeyZSXMCVFGMQFAJL-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.47
Rot. Bonds4

About 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine

4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 72873243) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
PubChem CID72873243
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1nc(-c2nc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)cs1
InChIInChI=1S/C16H17N5O2S2/c1-17-16-18-13(9-24-16)15-19-14(11-5-3-2-4-6-11)20-21(15)12-7-8-25(22,23)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,17,18)
InChIKeyZSXMCVFGMQFAJL-UHFFFAOYSA-N
XLogP2.47
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97444451
3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399485
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97435719
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55560857
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
3-[2-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-N,N-dimethylpyridin-2-amine
CID 146042386
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 95859205
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide
CID 29259570
(3R)-3-[3,5-dimethyl-4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 9211101
(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 17015994

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine (CID 72873243) is 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine is CNc1nc(-c2nc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)cs1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is ZSXMCVFGMQFAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-17-16-18-13(9-24-16)15-19-14(11-5-3-2-4-6-11)20-21(15)12-7-8-25(22,23)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,17,18).
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine?
4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 375.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 72873243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).