(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H17IN4O — CID 136667740

IUPAC(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1[C@H]1C[C@@H](c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C18H17IN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-9,11,15-16H,10H2,1H3,(H,20,21,22)/t15-,16+/m0/s1
InChIKeyFTOCTSAABYKYOH-JKSUJKDBSA-N
MW432.27 g/mol
LogP4.04
Rot. Bonds3

About (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136667740) has the molecular formula C18H17IN4O and a molecular weight of 432.27 g/mol. Its IUPAC name is (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136667740
Molecular FormulaC18H17IN4O
Molecular Weight432.27 g/mol
Exact Mass432.04
IUPAC Name(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccccc1[C@H]1C[C@@H](c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C18H17IN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-9,11,15-16H,10H2,1H3,(H,20,21,22)/t15-,16+/m0/s1
InChIKeyFTOCTSAABYKYOH-JKSUJKDBSA-N
XLogP4.04
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667742
(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938320
(5S,7S)-7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 936531
(5R,7S)-5-(2-chlorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937823
7-[2-(difluoromethoxy)phenyl]-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4640189
(5R,7R)-7-(2-ethoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 931887
5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2948689
(5R,7R)-5-(4-methoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758640
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827763
(5R,7S)-5-(4-chlorophenyl)-7-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667407
(5S,7R)-7-(4-fluorophenyl)-5-(4-iodophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667722
(5R,7S)-5-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667441

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136667740) is (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccccc1[C@H]1C[C@@H](c2ccc(I)cc2)Nc2ncnn21.
What is the InChIKey of (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FTOCTSAABYKYOH-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17IN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-9,11,15-16H,10H2,1H3,(H,20,21,22)/t15-,16+/m0/s1.
What are the key properties of (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 432.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136667740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).