4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline

C33H45ClN6O3S — CID 20822722

IUPAC4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline
SMILESCCCCCCCCCCCCSc1c(C(C)(C)C)[nH]n2nc(-c3ccc(NCOc4ccc(Cl)c([N+](=O)[O-])c4)cc3)nc12
InChIInChI=1S/C33H45ClN6O3S/c1-5-6-7-8-9-10-11-12-13-14-21-44-29-30(33(2,3)4)37-39-32(29)36-31(38-39)24-15-17-25(18-16-24)35-23-43-26-19-20-27(34)28(22-26)40(41)42/h15-20,22,35,37H,5-14,21,23H2,1-4H3
InChIKeyVWKRLCGXGPLORH-UHFFFAOYSA-N
MW641.28 g/mol
LogP10.04
Rot. Bonds18

About 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline

4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline (PubChem CID 20822722) has the molecular formula C33H45ClN6O3S and a molecular weight of 641.28 g/mol. Its IUPAC name is 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline.

Molecular Properties

Compound Name4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline
PubChem CID20822722
Molecular FormulaC33H45ClN6O3S
Molecular Weight641.28 g/mol
Exact Mass640.30
IUPAC Name4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline
SMILESCCCCCCCCCCCCSc1c(C(C)(C)C)[nH]n2nc(-c3ccc(NCOc4ccc(Cl)c([N+](=O)[O-])c4)cc3)nc12
InChIInChI=1S/C33H45ClN6O3S/c1-5-6-7-8-9-10-11-12-13-14-21-44-29-30(33(2,3)4)37-39-32(29)36-31(38-39)24-15-17-25(18-16-24)35-23-43-26-19-20-27(34)28(22-26)40(41)42/h15-20,22,35,37H,5-14,21,23H2,1-4H3
InChIKeyVWKRLCGXGPLORH-UHFFFAOYSA-N
XLogP10.04
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.28
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline?
The IUPAC name of 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline (CID 20822722) is 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline.
What is the SMILES notation for 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline?
The canonical SMILES for 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline is CCCCCCCCCCCCSc1c(C(C)(C)C)[nH]n2nc(-c3ccc(NCOc4ccc(Cl)c([N+](=O)[O-])c4)cc3)nc12.
What is the InChIKey of 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline?
The InChIKey is VWKRLCGXGPLORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN6O3S/c1-5-6-7-8-9-10-11-12-13-14-21-44-29-30(33(2,3)4)37-39-32(29)36-31(38-39)24-15-17-25(18-16-24)35-23-43-26-19-20-27(34)28(22-26)40(41)42/h15-20,22,35,37H,5-14,21,23H2,1-4H3.
What are the key properties of 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline?
4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline has a molecular weight of 641.28 g/mol, XLogP of 10.04, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-7-dodecylsulfanyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[(4-chloro-3-nitrophenoxy)methyl]aniline is sourced from PubChem (CID 20822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).