7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H17IN4O2 — CID 3335867

IUPAC7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2C=C(c3ccc(I)cc3)Nc3ncnn32)c1OC
InChIInChI=1S/C19H17IN4O2/c1-25-17-5-3-4-14(18(17)26-2)16-10-15(12-6-8-13(20)9-7-12)23-19-21-11-22-24(16)19/h3-11,16H,1-2H3,(H,21,22,23)
InChIKeyVRFRJWNNYGEGMT-UHFFFAOYSA-N
MW460.28 g/mol
LogP3.96
Rot. Bonds4

About 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3335867) has the molecular formula C19H17IN4O2 and a molecular weight of 460.28 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3335867
Molecular FormulaC19H17IN4O2
Molecular Weight460.28 g/mol
Exact Mass460.04
IUPAC Name7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(C2C=C(c3ccc(I)cc3)Nc3ncnn32)c1OC
InChIInChI=1S/C19H17IN4O2/c1-25-17-5-3-4-14(18(17)26-2)16-10-15(12-6-8-13(20)9-7-12)23-19-21-11-22-24(16)19/h3-11,16H,1-2H3,(H,21,22,23)
InChIKeyVRFRJWNNYGEGMT-UHFFFAOYSA-N
XLogP3.96
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(7R)-7-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852361
(7R)-7-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136879912
(7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736430
(7R)-5-(4-methylphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736359
(7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931135
(7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931136
(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904917
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736441
7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2950829
(7S)-7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708866
7-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5111382
7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3335867) is 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2C=C(c3ccc(I)cc3)Nc3ncnn32)c1OC.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VRFRJWNNYGEGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O2/c1-25-17-5-3-4-14(18(17)26-2)16-10-15(12-6-8-13(20)9-7-12)23-19-21-11-22-24(16)19/h3-11,16H,1-2H3,(H,21,22,23).
What are the key properties of 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 460.28 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3335867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).