(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride

C19H22Cl2N6OS — CID 120731783

IUPAC(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H20N6OS.2ClH/c26-18(25-9-8-21-11-17(25)16-2-1-7-20-10-16)15-5-3-14(4-6-15)12-27-19-22-13-23-24-19;;/h1-7,10,13,17,21H,8-9,11-12H2,(H,22,23,24);2*1H
InChIKeyMHVFBUSWQROJDL-UHFFFAOYSA-N
MW453.40 g/mol
LogP3.12
Rot. Bonds5

About (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride

(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 120731783) has the molecular formula C19H22Cl2N6OS and a molecular weight of 453.40 g/mol. Its IUPAC name is (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride
PubChem CID120731783
Molecular FormulaC19H22Cl2N6OS
Molecular Weight453.40 g/mol
Exact Mass452.10
IUPAC Name(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCNCC1c1cccnc1
InChIInChI=1S/C19H20N6OS.2ClH/c26-18(25-9-8-21-11-17(25)16-2-1-7-20-10-16)15-5-3-14(4-6-15)12-27-19-22-13-23-24-19;;/h1-7,10,13,17,21H,8-9,11-12H2,(H,22,23,24);2*1H
InChIKeyMHVFBUSWQROJDL-UHFFFAOYSA-N
XLogP3.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 120879292
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-(imidazol-1-ylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730841
[4-(difluoromethylsulfonylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729050
2,2-dimethyl-N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 120729451
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729058
(2-pyridin-3-ylpiperazin-1-yl)-[4-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 120731821
[4-(4-ethylpiperazin-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120732288
(4-prop-2-enoxyphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729059
2-[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenoxy]acetamide
CID 120729201
[4-(3-methoxypropoxy)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730857

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride (CID 120731783) is (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(CSc2ncn[nH]2)cc1)N1CCNCC1c1cccnc1.
What is the InChIKey of (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is MHVFBUSWQROJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS.2ClH/c26-18(25-9-8-21-11-17(25)16-2-1-7-20-10-16)15-5-3-14(4-6-15)12-27-19-22-13-23-24-19;;/h1-7,10,13,17,21H,8-9,11-12H2,(H,22,23,24);2*1H.
What are the key properties of (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride?
(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 453.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120731783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).