(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C15H13ClN4O — CID 828677

IUPAC(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@@H]1C[C@H](c2ccco2)n2ncnc2N1
InChIInChI=1S/C15H13ClN4O/c16-11-5-2-1-4-10(11)12-8-13(14-6-3-7-21-14)20-15(19-12)17-9-18-20/h1-7,9,12-13H,8H2,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyMLMQEBHBKVYIKT-QWHCGFSZSA-N
MW300.75 g/mol
LogP3.67
Rot. Bonds2

About (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 828677) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID828677
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@@H]1C[C@H](c2ccco2)n2ncnc2N1
InChIInChI=1S/C15H13ClN4O/c16-11-5-2-1-4-10(11)12-8-13(14-6-3-7-21-14)20-15(19-12)17-9-18-20/h1-7,9,12-13H,8H2,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyMLMQEBHBKVYIKT-QWHCGFSZSA-N
XLogP3.67
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 828677) is (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccccc1[C@@H]1C[C@H](c2ccco2)n2ncnc2N1.
What is the InChIKey of (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MLMQEBHBKVYIKT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-11-5-2-1-4-10(11)12-8-13(14-6-3-7-21-14)20-15(19-12)17-9-18-20/h1-7,9,12-13H,8H2,(H,17,18,19)/t12-,13+/m0/s1.
What are the key properties of (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 300.75 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 828677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).