N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C13H14ClN5O4 — CID 757120

IUPACN-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C13H14ClN5O4/c1-23-11-5-4-9(14)7-10(11)16-12(20)3-2-6-18-8-15-13(17-18)19(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,16,20)
InChIKeyCRMQYRLVMZSNCW-UHFFFAOYSA-N
MW339.74 g/mol
LogP2.27
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 757120) has the molecular formula C13H14ClN5O4 and a molecular weight of 339.74 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID757120
Molecular FormulaC13H14ClN5O4
Molecular Weight339.74 g/mol
Exact Mass339.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C13H14ClN5O4/c1-23-11-5-4-9(14)7-10(11)16-12(20)3-2-6-18-8-15-13(17-18)19(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,16,20)
InChIKeyCRMQYRLVMZSNCW-UHFFFAOYSA-N
XLogP2.27
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(5-chloro-2-methoxyphenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 971074
N-(5-chloro-2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9552045
N-[4-(4-chlorophenoxy)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188135
N-[4-(4-chlorophenoxy)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 145974019
N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056537
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(tetrazol-1-yl)acetamide
CID 9119281
N-(2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 698772
N-(5-chloro-2-ethoxyphenyl)-4-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 53577910
N-(5-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 779326
N-(4-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749665
N-(5-chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamide
CID 15943643
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 15992281

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 757120) is N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is COc1ccc(Cl)cc1NC(=O)CCCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is CRMQYRLVMZSNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O4/c1-23-11-5-4-9(14)7-10(11)16-12(20)3-2-6-18-8-15-13(17-18)19(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,16,20).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 339.74 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 757120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).