N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide

C22H21Cl2N5O2 — CID 5113419

IUPACN-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CC(c3ccc(Cl)cc3Cl)n3nc(CCCO)nc3N2)cc1
InChIInChI=1S/C22H21Cl2N5O2/c1-13(31)25-16-7-4-14(5-8-16)19-12-20(17-9-6-15(23)11-18(17)24)29-22(26-19)27-21(28-29)3-2-10-30/h4-9,11-12,20,30H,2-3,10H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyALAMOKAPKYPNSU-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.52
Rot. Bonds6

About N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide

N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 5113419) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
PubChem CID5113419
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC NameN-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=CC(c3ccc(Cl)cc3Cl)n3nc(CCCO)nc3N2)cc1
InChIInChI=1S/C22H21Cl2N5O2/c1-13(31)25-16-7-4-14(5-8-16)19-12-20(17-9-6-15(23)11-18(17)24)29-22(26-19)27-21(28-29)3-2-10-30/h4-9,11-12,20,30H,2-3,10H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyALAMOKAPKYPNSU-UHFFFAOYSA-N
XLogP4.52
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide (CID 5113419) is N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=CC(c3ccc(Cl)cc3Cl)n3nc(CCCO)nc3N2)cc1.
What is the InChIKey of N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is ALAMOKAPKYPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c1-13(31)25-16-7-4-14(5-8-16)19-12-20(17-9-6-15(23)11-18(17)24)29-22(26-19)27-21(28-29)3-2-10-30/h4-9,11-12,20,30H,2-3,10H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide?
N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 458.35 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(2,4-dichlorophenyl)-2-(3-hydroxypropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 5113419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).