7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C23H23ClN6 — CID 4889411

IUPAC7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C23H23ClN6/c1-17-15-21(30-23(27-17)25-16-26-30)28-11-13-29(14-12-28)22(18-5-3-2-4-6-18)19-7-9-20(24)10-8-19/h2-10,15-16,22H,11-14H2,1H3
InChIKeyCNOBNTOWMSFQJE-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.00
Rot. Bonds4

About 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4889411) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4889411
Molecular FormulaC23H23ClN6
Molecular Weight418.93 g/mol
Exact Mass418.17
IUPAC Name7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C23H23ClN6/c1-17-15-21(30-23(27-17)25-16-26-30)28-11-13-29(14-12-28)22(18-5-3-2-4-6-18)19-7-9-20(24)10-8-19/h2-10,15-16,22H,11-14H2,1H3
InChIKeyCNOBNTOWMSFQJE-UHFFFAOYSA-N
XLogP4.00
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4889411) is 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n2ncnc2n1.
What is the InChIKey of 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CNOBNTOWMSFQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6/c1-17-15-21(30-23(27-17)25-16-26-30)28-11-13-29(14-12-28)22(18-5-3-2-4-6-18)19-7-9-20(24)10-8-19/h2-10,15-16,22H,11-14H2,1H3.
What are the key properties of 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 418.93 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4889411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).