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

C17H20N6O3S — CID 4318582

IUPAC2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCN(C)CC3)c(O)n2n1
InChIInChI=1S/C17H20N6O3S/c1-11-18-17-22(19-11)16(24)15(27-17)14(21-9-7-20(2)8-10-21)12-3-5-13(6-4-12)23(25)26/h3-6,14,24H,7-10H2,1-2H3
InChIKeyIUJHCYFUQYOIQG-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.05
Rot. Bonds4

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

2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4318582) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4318582
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCN(C)CC3)c(O)n2n1
InChIInChI=1S/C17H20N6O3S/c1-11-18-17-22(19-11)16(24)15(27-17)14(21-9-7-20(2)8-10-21)12-3-5-13(6-4-12)23(25)26/h3-6,14,24H,7-10H2,1-2H3
InChIKeyIUJHCYFUQYOIQG-UHFFFAOYSA-N
XLogP2.05
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methyl-5-[(R)-(4-nitrophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880841
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-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5082835
2-methyl-5-[(3-nitrophenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 10474492
2-methyl-5-[(4-methylpiperazin-1-yl)-thiophen-3-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91822833
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
2-ethyl-5-[(R)-(4-methylpiperidin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293746
ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 18574962
5-[(S)-[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104822
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
5-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4612090
5-[(4-bromophenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3686827

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4318582) is 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc([N+](=O)[O-])cc3)N3CCN(C)CC3)c(O)n2n1.
What is the InChIKey of 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is IUJHCYFUQYOIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-11-18-17-22(19-11)16(24)15(27-17)14(21-9-7-20(2)8-10-21)12-3-5-13(6-4-12)23(25)26/h3-6,14,24H,7-10H2,1-2H3.
What are the key properties of 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 388.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylpiperazin-1-yl)-(4-nitrophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4318582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).