N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide

C17H17ClN6O3 — CID 139486525

IUPACN-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide
SMILESCn1nncc1C(=O)NCc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C17H17ClN6O3/c1-24-13(7-20-23-24)17(25)19-8-15-21-16(22-27-15)11-6-14(26-9-11)10-2-4-12(18)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3,(H,19,25)/t11-,14+/m0/s1
InChIKeyDXWIIDPZTZPYBU-SMDDNHRTSA-N
MW388.82 g/mol
LogP2.03
Rot. Bonds5

About N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide

N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide (PubChem CID 139486525) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide
PubChem CID139486525
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC NameN-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide
SMILESCn1nncc1C(=O)NCc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C17H17ClN6O3/c1-24-13(7-20-23-24)17(25)19-8-15-21-16(22-27-15)11-6-14(26-9-11)10-2-4-12(18)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3,(H,19,25)/t11-,14+/m0/s1
InChIKeyDXWIIDPZTZPYBU-SMDDNHRTSA-N
XLogP2.03
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide (CID 139486525) is N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide is Cn1nncc1C(=O)NCc1nc([C@@H]2CO[C@@H](c3ccc(Cl)cc3)C2)no1.
What is the InChIKey of N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide?
The InChIKey is DXWIIDPZTZPYBU-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-24-13(7-20-23-24)17(25)19-8-15-21-16(22-27-15)11-6-14(26-9-11)10-2-4-12(18)5-3-10/h2-5,7,11,14H,6,8-9H2,1H3,(H,19,25)/t11-,14+/m0/s1.
What are the key properties of N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide?
N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide has a molecular weight of 388.82 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 139486525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).