3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C13H15N7O2S — CID 146037988

IUPAC3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2-c2cnc(N3CCOCC3)s2)[nH]1
InChIInChI=1S/C13H15N7O2S/c21-12-16-10(17-18-12)8-20-2-1-14-11(20)9-7-15-13(23-9)19-3-5-22-6-4-19/h1-2,7H,3-6,8H2,(H2,16,17,18,21)
InChIKeyHSZBTBPANIZMSK-UHFFFAOYSA-N
MW333.38 g/mol
LogP0.30
Rot. Bonds4

About 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 146037988) has the molecular formula C13H15N7O2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID146037988
Molecular FormulaC13H15N7O2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cn2ccnc2-c2cnc(N3CCOCC3)s2)[nH]1
InChIInChI=1S/C13H15N7O2S/c21-12-16-10(17-18-12)8-20-2-1-14-11(20)9-7-15-13(23-9)19-3-5-22-6-4-19/h1-2,7H,3-6,8H2,(H2,16,17,18,21)
InChIKeyHSZBTBPANIZMSK-UHFFFAOYSA-N
XLogP0.30
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 146037988) is 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(Cn2ccnc2-c2cnc(N3CCOCC3)s2)[nH]1.
What is the InChIKey of 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HSZBTBPANIZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2S/c21-12-16-10(17-18-12)8-20-2-1-14-11(20)9-7-15-13(23-9)19-3-5-22-6-4-19/h1-2,7H,3-6,8H2,(H2,16,17,18,21).
What are the key properties of 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 333.38 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-morpholin-4-yl-1,3-thiazol-5-yl)imidazol-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 146037988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).