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

C13H14ClN5O3 — CID 5002102

IUPACN-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C13H14ClN5O3/c1-9-10(14)4-2-5-11(9)16-12(20)6-3-7-18-8-15-13(17-18)19(21)22/h2,4-5,8H,3,6-7H2,1H3,(H,16,20)
InChIKeyVRGRXBJONQQSFD-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.57
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 5002102) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID5002102
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C13H14ClN5O3/c1-9-10(14)4-2-5-11(9)16-12(20)6-3-7-18-8-15-13(17-18)19(21)22/h2,4-5,8H,3,6-7H2,1H3,(H,16,20)
InChIKeyVRGRXBJONQQSFD-UHFFFAOYSA-N
XLogP2.57
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.57
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-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 5002102) is N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is Cc1c(Cl)cccc1NC(=O)CCCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is VRGRXBJONQQSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c1-9-10(14)4-2-5-11(9)16-12(20)6-3-7-18-8-15-13(17-18)19(21)22/h2,4-5,8H,3,6-7H2,1H3,(H,16,20).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 323.74 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 5002102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).