(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H18N4O2 — CID 136664051

IUPAC(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@H](c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C19H18N4O2/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/h2-8,10,15-16H,9,11H2,1H3,(H,20,21,22)/t15-,16-/m1/s1
InChIKeySZYLRRZAGQPCMO-HZPDHXFCSA-N
MW334.38 g/mol
LogP3.46
Rot. Bonds2

About (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136664051) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136664051
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@H]2C[C@H](c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C19H18N4O2/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/h2-8,10,15-16H,9,11H2,1H3,(H,20,21,22)/t15-,16-/m1/s1
InChIKeySZYLRRZAGQPCMO-HZPDHXFCSA-N
XLogP3.46
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664052
(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208
N,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
CID 137168677
(5R,7R)-5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5R,7S)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688798
(5S,7S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136727816
(5R,7R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(1-methylpyrazol-4-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136727815
(5S,7R)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938557
(5R,7R)-7-(4-methylphenyl)-5-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785450
(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136664051) is (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([C@H]2C[C@H](c3ccc4c(c3)OCO4)Nc3ncnn32)cc1.
What is the InChIKey of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SZYLRRZAGQPCMO-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H18N4O2/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/h2-8,10,15-16H,9,11H2,1H3,(H,20,21,22)/t15-,16-/m1/s1.
What are the key properties of (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 334.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136664051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).