2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C17H19N5O3S — CID 10474492

IUPAC2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccc([N+](=O)[O-])c3)N3CCCCC3)c(O)n2n1
InChIInChI=1S/C17H19N5O3S/c1-11-18-17-21(19-11)16(23)15(26-17)14(20-8-3-2-4-9-20)12-6-5-7-13(10-12)22(24)25/h5-7,10,14,23H,2-4,8-9H2,1H3
InChIKeyYLTBLSOIZIACLM-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.29
Rot. Bonds4

About 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 10474492) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID10474492
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccc([N+](=O)[O-])c3)N3CCCCC3)c(O)n2n1
InChIInChI=1S/C17H19N5O3S/c1-11-18-17-21(19-11)16(23)15(26-17)14(20-8-3-2-4-9-20)12-6-5-7-13(10-12)22(24)25/h5-7,10,14,23H,2-4,8-9H2,1H3
InChIKeyYLTBLSOIZIACLM-UHFFFAOYSA-N
XLogP3.29
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.29
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

5-[(3-nitrophenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381824
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4318582
5-[(3,4-dichlorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807641
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 3341718
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807642
5-[(4-bromophenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3686827
2-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880841
5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91821086
2-methyl-5-[(3-methylphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807712
5-[(3-methylpiperidin-1-yl)-(3-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110381821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 10474492) is 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3cccc([N+](=O)[O-])c3)N3CCCCC3)c(O)n2n1.
What is the InChIKey of 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is YLTBLSOIZIACLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-11-18-17-21(19-11)16(23)15(26-17)14(20-8-3-2-4-9-20)12-6-5-7-13(10-12)22(24)25/h5-7,10,14,23H,2-4,8-9H2,1H3.
What are the key properties of 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 373.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 10474492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).