(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride

C16H21ClN6O3S — CID 120823174

IUPAC(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCc1sc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H20N6O3S.ClH/c1-10-12(22(24)25)8-13(26-10)16(23)20-5-2-11(3-6-20)15-19-18-14-9-17-4-7-21(14)15;/h8,11,17H,2-7,9H2,1H3;1H
InChIKeyAPULRNOYNYRZHU-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.10
Rot. Bonds3

About (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride

(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120823174) has the molecular formula C16H21ClN6O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120823174
Molecular FormulaC16H21ClN6O3S
Molecular Weight412.90 g/mol
Exact Mass412.11
IUPAC Name(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCc1sc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H20N6O3S.ClH/c1-10-12(22(24)25)8-13(26-10)16(23)20-5-2-11(3-6-20)15-19-18-14-9-17-4-7-21(14)15;/h8,11,17H,2-7,9H2,1H3;1H
InChIKeyAPULRNOYNYRZHU-UHFFFAOYSA-N
XLogP2.10
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-3-nitrophenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823799
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823597
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-thieno[3,2-b]furan-5-ylmethanone
CID 154833972
(5-bromo-3-methylfuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824231
(3,5-dimethoxy-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823969
[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823495
(5-bromothiophen-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823172
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065
2-(5-methylthiophen-2-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120833417
(7-methyl-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824207
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 119637538

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (CID 120823174) is (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is Cc1sc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is APULRNOYNYRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S.ClH/c1-10-12(22(24)25)8-13(26-10)16(23)20-5-2-11(3-6-20)15-19-18-14-9-17-4-7-21(14)15;/h8,11,17H,2-7,9H2,1H3;1H.
What are the key properties of (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 412.90 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120823174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).