2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

C18H14ClN7O5S — CID 6161256

IUPAC2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN7O5S/c1-11(9-24-10-20-18(23-24)26(30)31)21-22-17(27)15-8-13(25(28)29)4-7-16(15)32-14-5-2-12(19)3-6-14/h2-8,10H,9H2,1H3,(H,22,27)/b21-11-
InChIKeyDYXIOKYHJDTUFX-NHDPSOOVSA-N
MW475.87 g/mol
LogP3.70
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide

2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 6161256) has the molecular formula C18H14ClN7O5S and a molecular weight of 475.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID6161256
Molecular FormulaC18H14ClN7O5S
Molecular Weight475.87 g/mol
Exact Mass475.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN7O5S/c1-11(9-24-10-20-18(23-24)26(30)31)21-22-17(27)15-8-13(25(28)29)4-7-16(15)32-14-5-2-12(19)3-6-14/h2-8,10H,9H2,1H3,(H,22,27)/b21-11-
InChIKeyDYXIOKYHJDTUFX-NHDPSOOVSA-N
XLogP3.70
TPSA158.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 1219191
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 5202039
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 3278643
5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
CID 6379703
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006
(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394669
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52873689

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide (CID 6161256) is 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is DYXIOKYHJDTUFX-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H14ClN7O5S/c1-11(9-24-10-20-18(23-24)26(30)31)21-22-17(27)15-8-13(25(28)29)4-7-16(15)32-14-5-2-12(19)3-6-14/h2-8,10H,9H2,1H3,(H,22,27)/b21-11-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide?
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 475.87 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 6161256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).