(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone

C16H15N5O2S — CID 56913188

IUPAC(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncn[nH]2)o1)N1CC(c2cccnc2)C1
InChIInChI=1S/C16H15N5O2S/c22-15(21-7-12(8-21)11-2-1-5-17-6-11)14-4-3-13(23-14)9-24-16-18-10-19-20-16/h1-6,10,12H,7-9H2,(H,18,19,20)
InChIKeyXCGKMHCEMVGDQZ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.32
Rot. Bonds5

About (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone

(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 56913188) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
PubChem CID56913188
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncn[nH]2)o1)N1CC(c2cccnc2)C1
InChIInChI=1S/C16H15N5O2S/c22-15(21-7-12(8-21)11-2-1-5-17-6-11)14-4-3-13(23-14)9-24-16-18-10-19-20-16/h1-6,10,12H,7-9H2,(H,18,19,20)
InChIKeyXCGKMHCEMVGDQZ-UHFFFAOYSA-N
XLogP2.32
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
(5R)-7-methyl-2-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 95220033
(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride
CID 120731783
N-[(5-methylpyrazin-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50954012
N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 124755754
N-[[5-(methoxymethyl)pyrazolidin-3-yl]methyl]-N-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 75595329
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 50964020
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 91834470
(3-piperidin-1-ylazetidin-1-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
CID 135117245
(8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl)-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
CID 156607713
N-[(3R,4S)-4-methoxyoxolan-3-yl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
CID 133121555

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone (CID 56913188) is (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone is O=C(c1ccc(CSc2ncn[nH]2)o1)N1CC(c2cccnc2)C1.
What is the InChIKey of (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is XCGKMHCEMVGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c22-15(21-7-12(8-21)11-2-1-5-17-6-11)14-4-3-13(23-14)9-24-16-18-10-19-20-16/h1-6,10,12H,7-9H2,(H,18,19,20).
What are the key properties of (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone?
(3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 341.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-ylazetidin-1-yl)-[5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 56913188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).