N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide

C16H26N6O — CID 72860398

IUPACN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCc1nc(C)n(CCCNC(=O)C(C)n2ccnc2C(C)C)n1
InChIInChI=1S/C16H26N6O/c1-11(2)15-17-8-10-21(15)12(3)16(23)18-7-6-9-22-14(5)19-13(4)20-22/h8,10-12H,6-7,9H2,1-5H3,(H,18,23)
InChIKeyNRVCQIMAEJCNNU-UHFFFAOYSA-N
MW318.43 g/mol
LogP1.98
Rot. Bonds7

About N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide

N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide (PubChem CID 72860398) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
PubChem CID72860398
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC NameN-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCc1nc(C)n(CCCNC(=O)C(C)n2ccnc2C(C)C)n1
InChIInChI=1S/C16H26N6O/c1-11(2)15-17-8-10-21(15)12(3)16(23)18-7-6-9-22-14(5)19-13(4)20-22/h8,10-12H,6-7,9H2,1-5H3,(H,18,23)
InChIKeyNRVCQIMAEJCNNU-UHFFFAOYSA-N
XLogP1.98
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The IUPAC name of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide (CID 72860398) is N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The canonical SMILES for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide is Cc1nc(C)n(CCCNC(=O)C(C)n2ccnc2C(C)C)n1.
What is the InChIKey of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The InChIKey is NRVCQIMAEJCNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-11(2)15-17-8-10-21(15)12(3)16(23)18-7-6-9-22-14(5)19-13(4)20-22/h8,10-12H,6-7,9H2,1-5H3,(H,18,23).
What are the key properties of N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide has a molecular weight of 318.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide is sourced from PubChem (CID 72860398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).