N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C15H17N5O3 — CID 9438443

IUPACN-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC1CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O3/c21-15(18-12-4-2-1-3-5-12)11-6-7-13(14(8-11)20(22)23)19-10-16-9-17-19/h6-10,12H,1-5H2,(H,18,21)
InChIKeyATMFMPKNSAHWNP-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.24
Rot. Bonds4

About N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 9438443) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID9438443
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC1CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N5O3/c21-15(18-12-4-2-1-3-5-12)11-6-7-13(14(8-11)20(22)23)19-10-16-9-17-19/h6-10,12H,1-5H2,(H,18,21)
InChIKeyATMFMPKNSAHWNP-UHFFFAOYSA-N
XLogP2.24
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 9438443) is N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(NC1CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is ATMFMPKNSAHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c21-15(18-12-4-2-1-3-5-12)11-6-7-13(14(8-11)20(22)23)19-10-16-9-17-19/h6-10,12H,1-5H2,(H,18,21).
What are the key properties of N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 315.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 9438443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).