(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H16N4O2 — CID 136689142

IUPAC(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C19H16N4O2/c1-12-2-4-13(5-3-12)16-9-15(22-19-20-10-21-23(16)19)14-6-7-17-18(8-14)25-11-24-17/h2-10,16H,11H2,1H3,(H,20,21,22)/t16-/m1/s1
InChIKeySPEMZWAGAJZQEX-MRXNPFEDSA-N
MW332.36 g/mol
LogP3.37
Rot. Bonds2

About (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136689142) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136689142
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C19H16N4O2/c1-12-2-4-13(5-3-12)16-9-15(22-19-20-10-21-23(16)19)14-6-7-17-18(8-14)25-11-24-17/h2-10,16H,11H2,1H3,(H,20,21,22)/t16-/m1/s1
InChIKeySPEMZWAGAJZQEX-MRXNPFEDSA-N
XLogP3.37
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3564754
5-(1,3-benzodioxol-5-yl)-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3362015
5-(4-bromophenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3794493
5-(4-methoxyphenyl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3382403
(7S)-5-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852472
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736404
6-[(7R)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-4H-1,4-benzoxazin-3-one
CID 136815532
(7S)-5-(furan-2-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852756
5-[4-(difluoromethoxy)phenyl]-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4639198
(7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1051195
7-(3-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5131308
(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135928058

Frequently Asked Questions

What is the IUPAC name of (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136689142) is (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([C@H]2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1.
What is the InChIKey of (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SPEMZWAGAJZQEX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12-2-4-13(5-3-12)16-9-15(22-19-20-10-21-23(16)19)14-6-7-17-18(8-14)25-11-24-17/h2-10,16H,11H2,1H3,(H,20,21,22)/t16-/m1/s1.
What are the key properties of (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 332.36 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136689142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).