N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H21ClFN5O2 — CID 4061091

IUPACN-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)n2nc(CCCO)nc2N1
InChIInChI=1S/C22H21ClFN5O2/c1-13-19(21(31)26-17-10-6-15(23)7-11-17)20(14-4-8-16(24)9-5-14)29-22(25-13)27-18(28-29)3-2-12-30/h4-11,20,30H,2-3,12H2,1H3,(H,26,31)(H,25,27,28)
InChIKeyVIFSOODVXVVBGM-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.92
Rot. Bonds6

About N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4061091) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4061091
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC NameN-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)n2nc(CCCO)nc2N1
InChIInChI=1S/C22H21ClFN5O2/c1-13-19(21(31)26-17-10-6-15(23)7-11-17)20(14-4-8-16(24)9-5-14)29-22(25-13)27-18(28-29)3-2-12-30/h4-11,20,30H,2-3,12H2,1H3,(H,26,31)(H,25,27,28)
InChIKeyVIFSOODVXVVBGM-UHFFFAOYSA-N
XLogP3.92
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4061091) is N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)n2nc(CCCO)nc2N1.
What is the InChIKey of N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VIFSOODVXVVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-13-19(21(31)26-17-10-6-15(23)7-11-17)20(14-4-8-16(24)9-5-14)29-22(25-13)27-18(28-29)3-2-12-30/h4-11,20,30H,2-3,12H2,1H3,(H,26,31)(H,25,27,28).
What are the key properties of N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4061091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).