N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide

C9H16N4O2 — CID 91624323

IUPACN-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C9H16N4O2/c1-7(2)15-5-3-4-10-9(14)8-6-11-13-12-8/h6-7H,3-5H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyQXSZUZVYTTYXGQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.35
Rot. Bonds6

About N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide

N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide (PubChem CID 91624323) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide
PubChem CID91624323
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC NameN-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C9H16N4O2/c1-7(2)15-5-3-4-10-9(14)8-6-11-13-12-8/h6-7H,3-5H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyQXSZUZVYTTYXGQ-UHFFFAOYSA-N
XLogP0.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-yloxypropyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide (CID 91624323) is N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide is CC(C)OCCCNC(=O)c1cn[nH]n1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide?
The InChIKey is QXSZUZVYTTYXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-7(2)15-5-3-4-10-9(14)8-6-11-13-12-8/h6-7H,3-5H2,1-2H3,(H,10,14)(H,11,12,13).
What are the key properties of N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide?
N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide has a molecular weight of 212.25 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 91624323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).