4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide

C17H21N7O2S — CID 101001359

IUPAC4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide
SMILESCNc1nc2nc3c(c(NNS(=O)(=O)c4ccc(C)cc4)n2n1)CCCC3
InChIInChI=1S/C17H21N7O2S/c1-11-7-9-12(10-8-11)27(25,26)23-21-15-13-5-3-4-6-14(13)19-17-20-16(18-2)22-24(15)17/h7-10,21,23H,3-6H2,1-2H3,(H,18,22)
InChIKeyZYRGZRHHFJDPEG-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.66
Rot. Bonds5

About 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide

4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide (PubChem CID 101001359) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide
PubChem CID101001359
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide
SMILESCNc1nc2nc3c(c(NNS(=O)(=O)c4ccc(C)cc4)n2n1)CCCC3
InChIInChI=1S/C17H21N7O2S/c1-11-7-9-12(10-8-11)27(25,26)23-21-15-13-5-3-4-6-14(13)19-17-20-16(18-2)22-24(15)17/h7-10,21,23H,3-6H2,1-2H3,(H,18,22)
InChIKeyZYRGZRHHFJDPEG-UHFFFAOYSA-N
XLogP1.66
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide?
The IUPAC name of 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide (CID 101001359) is 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide.
What is the SMILES notation for 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide?
The canonical SMILES for 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide is CNc1nc2nc3c(c(NNS(=O)(=O)c4ccc(C)cc4)n2n1)CCCC3.
What is the InChIKey of 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide?
The InChIKey is ZYRGZRHHFJDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-11-7-9-12(10-8-11)27(25,26)23-21-15-13-5-3-4-6-14(13)19-17-20-16(18-2)22-24(15)17/h7-10,21,23H,3-6H2,1-2H3,(H,18,22).
What are the key properties of 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide?
4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide has a molecular weight of 387.47 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[2-(methylamino)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzenesulfonohydrazide is sourced from PubChem (CID 101001359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).