2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide

C14H15ClN6O4 — CID 6171890

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H15ClN6O4/c1-9-5-11(3-4-12(9)15)25-7-13(22)18-17-10(2)6-20-8-16-14(19-20)21(23)24/h3-5,8H,6-7H2,1-2H3,(H,18,22)/b17-10-
InChIKeyDQDCRUBIOQNIRB-YVLHZVERSA-N
MW366.77 g/mol
LogP1.72
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (PubChem CID 6171890) has the molecular formula C14H15ClN6O4 and a molecular weight of 366.77 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
PubChem CID6171890
Molecular FormulaC14H15ClN6O4
Molecular Weight366.77 g/mol
Exact Mass366.08
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H15ClN6O4/c1-9-5-11(3-4-12(9)15)25-7-13(22)18-17-10(2)6-20-8-16-14(19-20)21(23)24/h3-5,8H,6-7H2,1-2H3,(H,18,22)/b17-10-
InChIKeyDQDCRUBIOQNIRB-YVLHZVERSA-N
XLogP1.72
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (CID 6171890) is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is C/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The InChIKey is DQDCRUBIOQNIRB-YVLHZVERSA-N. The full InChI is InChI=1S/C14H15ClN6O4/c1-9-5-11(3-4-12(9)15)25-7-13(22)18-17-10(2)6-20-8-16-14(19-20)21(23)24/h3-5,8H,6-7H2,1-2H3,(H,18,22)/b17-10-.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide has a molecular weight of 366.77 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 6171890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).