(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

C17H18N6O2 — CID 136727816

IUPAC(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
SMILESCn1cc([C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)Nc3ncnn32)cn1
InChIInChI=1S/C17H18N6O2/c1-22-9-12(8-19-22)14-7-13(21-17-18-10-20-23(14)17)11-2-3-15-16(6-11)25-5-4-24-15/h2-3,6,8-10,13-14H,4-5,7H2,1H3,(H,18,20,21)/t13-,14-/m0/s1
InChIKeyLJRIPOJMBMAYTA-KBPBESRZSA-N
MW338.37 g/mol
LogP1.93
Rot. Bonds2

About (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

(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 (PubChem CID 136727816) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136727816
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name(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
SMILESCn1cc([C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)Nc3ncnn32)cn1
InChIInChI=1S/C17H18N6O2/c1-22-9-12(8-19-22)14-7-13(21-17-18-10-20-23(14)17)11-2-3-15-16(6-11)25-5-4-24-15/h2-3,6,8-10,13-14H,4-5,7H2,1H3,(H,18,20,21)/t13-,14-/m0/s1
InChIKeyLJRIPOJMBMAYTA-KBPBESRZSA-N
XLogP1.93
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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,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
(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
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(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)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline
CID 718349
(5S,7R)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938557
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc([C@@H]2C[C@@H](c3ccc4c(c3)OCCO4)Nc3ncnn32)cn1.
What is the InChIKey of (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?
The InChIKey is LJRIPOJMBMAYTA-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-22-9-12(8-19-22)14-7-13(21-17-18-10-20-23(14)17)11-2-3-15-16(6-11)25-5-4-24-15/h2-3,6,8-10,13-14H,4-5,7H2,1H3,(H,18,20,21)/t13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136727816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).