1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea

C13H14N6O3S2 — CID 110401573

IUPAC1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2nn3cnnc3s2)cc1
InChIInChI=1S/C13H14N6O3S2/c1-9-2-4-10(5-3-9)24(21,22)18-12(20)14-7-6-11-17-19-8-15-16-13(19)23-11/h2-5,8H,6-7H2,1H3,(H2,14,18,20)
InChIKeyNWHNYYCHXGORDK-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.72
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea

1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea (PubChem CID 110401573) has the molecular formula C13H14N6O3S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea
PubChem CID110401573
Molecular FormulaC13H14N6O3S2
Molecular Weight366.43 g/mol
Exact Mass366.06
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCc2nn3cnnc3s2)cc1
InChIInChI=1S/C13H14N6O3S2/c1-9-2-4-10(5-3-9)24(21,22)18-12(20)14-7-6-11-17-19-8-15-16-13(19)23-11/h2-5,8H,6-7H2,1H3,(H2,14,18,20)
InChIKeyNWHNYYCHXGORDK-UHFFFAOYSA-N
XLogP0.72
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]urea
CID 110747836
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1-(4-methylphenyl)sulfonyl-3-[2-(1-methylpyrrol-3-yl)ethyl]urea
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2,2-diphenyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide
CID 110401523
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747701
1-[2-(2-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110754998
1-[2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 173234081
1-[2-[4-(4-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 67245194
1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110369965
3-(dimethylamino)-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110672955

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea (CID 110401573) is 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea is Cc1ccc(S(=O)(=O)NC(=O)NCCc2nn3cnnc3s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea?
The InChIKey is NWHNYYCHXGORDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S2/c1-9-2-4-10(5-3-9)24(21,22)18-12(20)14-7-6-11-17-19-8-15-16-13(19)23-11/h2-5,8H,6-7H2,1H3,(H2,14,18,20).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea?
1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea has a molecular weight of 366.43 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]urea is sourced from PubChem (CID 110401573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).