5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one

C19H17ClN6O3 — CID 139486539

IUPAC5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nnc2ccn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C19H17ClN6O3/c1-25-17-14(22-24-25)6-7-26(19(17)27)9-16-21-18(23-29-16)12-8-15(28-10-12)11-2-4-13(20)5-3-11/h2-7,12,15H,8-10H2,1H3/t12-,15+/m0/s1
InChIKeyQEHXVVXHOKWNFT-SWLSCSKDSA-N
MW412.84 g/mol
LogP2.46
Rot. Bonds4

About 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one

5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one (PubChem CID 139486539) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one
PubChem CID139486539
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nnc2ccn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C19H17ClN6O3/c1-25-17-14(22-24-25)6-7-26(19(17)27)9-16-21-18(23-29-16)12-8-15(28-10-12)11-2-4-13(20)5-3-11/h2-7,12,15H,8-10H2,1H3/t12-,15+/m0/s1
InChIKeyQEHXVVXHOKWNFT-SWLSCSKDSA-N
XLogP2.46
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one (CID 139486539) is 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one is Cn1nnc2ccn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one?
The InChIKey is QEHXVVXHOKWNFT-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-25-17-14(22-24-25)6-7-26(19(17)27)9-16-21-18(23-29-16)12-8-15(28-10-12)11-2-4-13(20)5-3-11/h2-7,12,15H,8-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one?
5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one has a molecular weight of 412.84 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 139486539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).