methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C19H14Cl2N4O2 — CID 2256560

IUPACmethyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C19H14Cl2N4O2/c1-27-18(26)17-23-19-22-15(11-2-6-13(20)7-3-11)10-16(25(19)24-17)12-4-8-14(21)9-5-12/h2-10,16H,1H3,(H,22,23,24)/t16-/m0/s1
InChIKeyNSAKVUNSDOTRPM-INIZCTEOSA-N
MW401.25 g/mol
LogP4.43
Rot. Bonds3

About methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2256560) has the molecular formula C19H14Cl2N4O2 and a molecular weight of 401.25 g/mol. Its IUPAC name is methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2256560
Molecular FormulaC19H14Cl2N4O2
Molecular Weight401.25 g/mol
Exact Mass400.05
IUPAC Namemethyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C19H14Cl2N4O2/c1-27-18(26)17-23-19-22-15(11-2-6-13(20)7-3-11)10-16(25(19)24-17)12-4-8-14(21)9-5-12/h2-10,16H,1H3,(H,22,23,24)/t16-/m0/s1
InChIKeyNSAKVUNSDOTRPM-INIZCTEOSA-N
XLogP4.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2256560) is methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NSAKVUNSDOTRPM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14Cl2N4O2/c1-27-18(26)17-23-19-22-15(11-2-6-13(20)7-3-11)10-16(25(19)24-17)12-4-8-14(21)9-5-12/h2-10,16H,1H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 401.25 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2256560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).