5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine

C18H15ClN6O3 — CID 7183538

IUPAC5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
SMILESCOc1ccc(-n2nnc(-c3nc(-c4ccc(Cl)cc4)no3)c2N)cc1OC
InChIInChI=1S/C18H15ClN6O3/c1-26-13-8-7-12(9-14(13)27-2)25-16(20)15(22-24-25)18-21-17(23-28-18)10-3-5-11(19)6-4-10/h3-9H,20H2,1-2H3
InChIKeyABTZZRRLTNPGAF-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.24
Rot. Bonds5

About 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine

5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine (PubChem CID 7183538) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
PubChem CID7183538
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
SMILESCOc1ccc(-n2nnc(-c3nc(-c4ccc(Cl)cc4)no3)c2N)cc1OC
InChIInChI=1S/C18H15ClN6O3/c1-26-13-8-7-12(9-14(13)27-2)25-16(20)15(22-24-25)18-21-17(23-28-18)10-3-5-11(19)6-4-10/h3-9H,20H2,1-2H3
InChIKeyABTZZRRLTNPGAF-UHFFFAOYSA-N
XLogP3.24
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 16833201
3-(3-chloro-4-fluorophenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904400
3-(2,5-dimethoxyphenyl)-5-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 18591859
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18592225
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(2-methylpropyl)triazol-4-amine
CID 94944820
3-(4-methoxyphenyl)-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 20904477
3-(3-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904392
6-(4-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
CID 91889312
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 8721572
3-(4-ethoxyphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 7185254

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine?
The IUPAC name of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine (CID 7183538) is 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine?
The canonical SMILES for 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine is COc1ccc(-n2nnc(-c3nc(-c4ccc(Cl)cc4)no3)c2N)cc1OC.
What is the InChIKey of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine?
The InChIKey is ABTZZRRLTNPGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3/c1-26-13-8-7-12(9-14(13)27-2)25-16(20)15(22-24-25)18-21-17(23-28-18)10-3-5-11(19)6-4-10/h3-9H,20H2,1-2H3.
What are the key properties of 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine?
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine has a molecular weight of 398.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine is sourced from PubChem (CID 7183538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).