7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C24H25ClFN5O — CID 70295983

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3cccc(F)c3)C2=O)CC1
InChIInChI=1S/C24H25ClFN5O/c25-18-5-2-4-17(14-18)24(15-27)9-7-20(8-10-24)30-11-12-31-21(28-29-22(31)23(30)32)16-3-1-6-19(26)13-16/h1-6,13-14,20H,7-12,15,27H2
InChIKeyYBGHKOMSLLSDCL-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.03
Rot. Bonds4

About 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 70295983) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID70295983
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3cccc(F)c3)C2=O)CC1
InChIInChI=1S/C24H25ClFN5O/c25-18-5-2-4-17(14-18)24(15-27)9-7-20(8-10-24)30-11-12-31-21(28-29-22(31)23(30)32)16-3-1-6-19(26)13-16/h1-6,13-14,20H,7-12,15,27H2
InChIKeyYBGHKOMSLLSDCL-UHFFFAOYSA-N
XLogP4.03
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 70295983) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3cccc(F)c3)C2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is YBGHKOMSLLSDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c25-18-5-2-4-17(14-18)24(15-27)9-7-20(8-10-24)30-11-12-31-21(28-29-22(31)23(30)32)16-3-1-6-19(26)13-16/h1-6,13-14,20H,7-12,15,27H2.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 453.95 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 70295983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).