5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride

C18H23Cl2N5OS — CID 24846863

IUPAC5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride
SMILESCl.O=c1[nH]nnc2c1C(CCCN1CCN(c3cccc(Cl)c3)CC1)CS2
InChIInChI=1S/C18H22ClN5OS.ClH/c19-14-4-1-5-15(11-14)24-9-7-23(8-10-24)6-2-3-13-12-26-18-16(13)17(25)20-22-21-18;/h1,4-5,11,13H,2-3,6-10,12H2,(H,20,21,25);1H
InChIKeyDTNXFCVJJKSAEV-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.03
Rot. Bonds5

About 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride

5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride (PubChem CID 24846863) has the molecular formula C18H23Cl2N5OS and a molecular weight of 428.39 g/mol. Its IUPAC name is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride
PubChem CID24846863
Molecular FormulaC18H23Cl2N5OS
Molecular Weight428.39 g/mol
Exact Mass427.10
IUPAC Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride
SMILESCl.O=c1[nH]nnc2c1C(CCCN1CCN(c3cccc(Cl)c3)CC1)CS2
InChIInChI=1S/C18H22ClN5OS.ClH/c19-14-4-1-5-15(11-14)24-9-7-23(8-10-24)6-2-3-13-12-26-18-16(13)17(25)20-22-21-18;/h1,4-5,11,13H,2-3,6-10,12H2,(H,20,21,25);1H
InChIKeyDTNXFCVJJKSAEV-UHFFFAOYSA-N
XLogP3.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride?
The IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride (CID 24846863) is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride.
What is the SMILES notation for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride?
The canonical SMILES for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride is Cl.O=c1[nH]nnc2c1C(CCCN1CCN(c3cccc(Cl)c3)CC1)CS2.
What is the InChIKey of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride?
The InChIKey is DTNXFCVJJKSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5OS.ClH/c19-14-4-1-5-15(11-14)24-9-7-23(8-10-24)6-2-3-13-12-26-18-16(13)17(25)20-22-21-18;/h1,4-5,11,13H,2-3,6-10,12H2,(H,20,21,25);1H.
What are the key properties of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride?
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride has a molecular weight of 428.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6-dihydro-3H-thieno[2,3-d]triazin-4-one;hydrochloride is sourced from PubChem (CID 24846863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).