2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide

C9H5ClN6O5 — CID 3499958

IUPAC2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5ClN6O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,(H,13,17)
InChIKeyNSZJTDZMVZYCQR-UHFFFAOYSA-N
MW312.63 g/mol
LogP1.13
Rot. Bonds4

About 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide

2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 3499958) has the molecular formula C9H5ClN6O5 and a molecular weight of 312.63 g/mol. Its IUPAC name is 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID3499958
Molecular FormulaC9H5ClN6O5
Molecular Weight312.63 g/mol
Exact Mass312.00
IUPAC Name2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5ClN6O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,(H,13,17)
InChIKeyNSZJTDZMVZYCQR-UHFFFAOYSA-N
XLogP1.13
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide (CID 3499958) is 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is NSZJTDZMVZYCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN6O5/c10-8-6(9(17)13-14-3-11-12-4-14)1-5(15(18)19)2-7(8)16(20)21/h1-4H,(H,13,17).
What are the key properties of 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 312.63 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3499958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).