3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C20H22ClN7OS — CID 78853240

IUPAC3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESNn1c(SCCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN7OS/c21-16-5-3-4-15(14-16)19-24-25-20(28(19)22)30-13-7-18(29)27-11-9-26(10-12-27)17-6-1-2-8-23-17/h1-6,8,14H,7,9-13,22H2
InChIKeyBHAPKIYUJGUGJS-UHFFFAOYSA-N
MW443.96 g/mol
LogP2.54
Rot. Bonds6

About 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 78853240) has the molecular formula C20H22ClN7OS and a molecular weight of 443.96 g/mol. Its IUPAC name is 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID78853240
Molecular FormulaC20H22ClN7OS
Molecular Weight443.96 g/mol
Exact Mass443.13
IUPAC Name3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESNn1c(SCCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN7OS/c21-16-5-3-4-15(14-16)19-24-25-20(28(19)22)30-13-7-18(29)27-11-9-26(10-12-27)17-6-1-2-8-23-17/h1-6,8,14H,7,9-13,22H2
InChIKeyBHAPKIYUJGUGJS-UHFFFAOYSA-N
XLogP2.54
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-methyltetrazol-5-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 47024708
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 38865626
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110330822
N-(3-chlorophenyl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 44760722
methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7483627
3-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572311
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2590699
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78768459

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 78853240) is 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is Nn1c(SCCC(=O)N2CCN(c3ccccn3)CC2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is BHAPKIYUJGUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7OS/c21-16-5-3-4-15(14-16)19-24-25-20(28(19)22)30-13-7-18(29)27-11-9-26(10-12-27)17-6-1-2-8-23-17/h1-6,8,14H,7,9-13,22H2.
What are the key properties of 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 443.96 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 78853240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).