3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

C21H21ClN4O — CID 3663377

IUPAC3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2=CC(c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1
InChIInChI=1S/C21H21ClN4O/c1-14-8-10-15(11-9-14)18-13-19(16-5-2-3-6-17(16)22)26-21(23-18)24-20(25-26)7-4-12-27/h2-3,5-6,8-11,13,19,27H,4,7,12H2,1H3,(H,23,24,25)
InChIKeyMXZWBUVVDUZXKL-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.22
Rot. Bonds5

About 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 3663377) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID3663377
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESCc1ccc(C2=CC(c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1
InChIInChI=1S/C21H21ClN4O/c1-14-8-10-15(11-9-14)18-13-19(16-5-2-3-6-17(16)22)26-21(23-18)24-20(25-26)7-4-12-27/h2-3,5-6,8-11,13,19,27H,4,7,12H2,1H3,(H,23,24,25)
InChIKeyMXZWBUVVDUZXKL-UHFFFAOYSA-N
XLogP4.22
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 3663377) is 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is Cc1ccc(C2=CC(c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1.
What is the InChIKey of 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is MXZWBUVVDUZXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14-8-10-15(11-9-14)18-13-19(16-5-2-3-6-17(16)22)26-21(23-18)24-20(25-26)7-4-12-27/h2-3,5-6,8-11,13,19,27H,4,7,12H2,1H3,(H,23,24,25).
What are the key properties of 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 380.88 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 3663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).