N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide

C12H21N5O2 — CID 17406657

IUPACN'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide
SMILESCCCn1cnnc1CNC(=O)C(=O)NCC(C)C
InChIInChI=1S/C12H21N5O2/c1-4-5-17-8-15-16-10(17)7-14-12(19)11(18)13-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,19)
InChIKeyRUEZPBRSDUGXNW-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.08
Rot. Bonds6

About N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide

N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide (PubChem CID 17406657) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide
PubChem CID17406657
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide
SMILESCCCn1cnnc1CNC(=O)C(=O)NCC(C)C
InChIInChI=1S/C12H21N5O2/c1-4-5-17-8-15-16-10(17)7-14-12(19)11(18)13-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,19)
InChIKeyRUEZPBRSDUGXNW-UHFFFAOYSA-N
XLogP0.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide?
The IUPAC name of N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide (CID 17406657) is N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide.
What is the SMILES notation for N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide?
The canonical SMILES for N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide is CCCn1cnnc1CNC(=O)C(=O)NCC(C)C.
What is the InChIKey of N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide?
The InChIKey is RUEZPBRSDUGXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-5-17-8-15-16-10(17)7-14-12(19)11(18)13-6-9(2)3/h8-9H,4-7H2,1-3H3,(H,13,18)(H,14,19).
What are the key properties of N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide?
N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide has a molecular weight of 267.33 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]oxamide is sourced from PubChem (CID 17406657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).