1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

C13H17N5O3S — CID 94176973

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N5O3S/c19-13(14-7-10-4-6-22(20,21)9-10)15-8-12-17-16-11-3-1-2-5-18(11)12/h1-3,5,10H,4,6-9H2,(H2,14,15,19)/t10-/m0/s1
InChIKeyPWGXQHFAPUYOLS-JTQLQIEISA-N
MW323.38 g/mol
LogP-0.04
Rot. Bonds4

About 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (PubChem CID 94176973) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
PubChem CID94176973
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
SMILESO=C(NCc1nnc2ccccn12)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17N5O3S/c19-13(14-7-10-4-6-22(20,21)9-10)15-8-12-17-16-11-3-1-2-5-18(11)12/h1-3,5,10H,4,6-9H2,(H2,14,15,19)/t10-/m0/s1
InChIKeyPWGXQHFAPUYOLS-JTQLQIEISA-N
XLogP-0.04
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclobutylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 47221589
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 97085909
2-cyclohexyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 39761250
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
1-(1,1-dioxothiolan-3-yl)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine
CID 61058402
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94067419
1-[(2R,3R)-2-phenyloxolan-3-yl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 95971556
1,1-dioxo-N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)phenyl]thiolane-3-carboxamide
CID 75463283
2-(4-aminopiperidin-1-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 79323405
1-[[(1R,2S)-2-methylcyclopropyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 94167814

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea (CID 94176973) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is O=C(NCc1nnc2ccccn12)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
The InChIKey is PWGXQHFAPUYOLS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N5O3S/c19-13(14-7-10-4-6-22(20,21)9-10)15-8-12-17-16-11-3-1-2-5-18(11)12/h1-3,5,10H,4,6-9H2,(H2,14,15,19)/t10-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea has a molecular weight of 323.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea is sourced from PubChem (CID 94176973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).