(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine

C13H26N4 — CID 112592993

IUPAC(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCCCCCCCc1nnc(CN)n1C(C)C
InChIInChI=1S/C13H26N4/c1-4-5-6-7-8-9-12-15-16-13(10-14)17(12)11(2)3/h11H,4-10,14H2,1-3H3
InChIKeyDLOKIWJINLGINS-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.83
Rot. Bonds8

About (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine

(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine (PubChem CID 112592993) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
PubChem CID112592993
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCCCCCCCc1nnc(CN)n1C(C)C
InChIInChI=1S/C13H26N4/c1-4-5-6-7-8-9-12-15-16-13(10-14)17(12)11(2)3/h11H,4-10,14H2,1-3H3
InChIKeyDLOKIWJINLGINS-UHFFFAOYSA-N
XLogP2.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine (CID 112592993) is (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine is CCCCCCCc1nnc(CN)n1C(C)C.
What is the InChIKey of (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is DLOKIWJINLGINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-4-5-6-7-8-9-12-15-16-13(10-14)17(12)11(2)3/h11H,4-10,14H2,1-3H3.
What are the key properties of (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 238.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 112592993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).