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

C14H28N4 — CID 112593090

IUPAC(5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCCCCCCCCc1nnc(CN)n1C(C)C
InChIInChI=1S/C14H28N4/c1-4-5-6-7-8-9-10-13-16-17-14(11-15)18(13)12(2)3/h12H,4-11,15H2,1-3H3
InChIKeyUGUPNJKEUSCDMC-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.22
Rot. Bonds9

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

(5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine (PubChem CID 112593090) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
PubChem CID112593090
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name(5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
SMILESCCCCCCCCc1nnc(CN)n1C(C)C
InChIInChI=1S/C14H28N4/c1-4-5-6-7-8-9-10-13-16-17-14(11-15)18(13)12(2)3/h12H,4-11,15H2,1-3H3
InChIKeyUGUPNJKEUSCDMC-UHFFFAOYSA-N
XLogP3.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.22
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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Related Compounds

(5-heptyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 112592993
(5-hexyl-4-methyl-1,2,4-triazol-3-yl)methanamine
CID 114754387
5-heptyl-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 113366295
[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112594055
5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentan-1-amine
CID 61376855
(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
CID 126601324
(4-cyclopropyl-5-nonyl-1,2,4-triazol-3-yl)methanamine
CID 112593130
(3,5-dipentyl-1,2,4-triazol-4-yl)methanamine
CID 126601317
[5-(2-cyclohexylethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112593083
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767
5-hexyl-3-propan-2-yl-2-propylimidazol-4-amine
CID 62221040

Frequently Asked Questions

What is the IUPAC name of (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine (CID 112593090) is (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine is CCCCCCCCc1nnc(CN)n1C(C)C.
What is the InChIKey of (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is UGUPNJKEUSCDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-4-5-6-7-8-9-10-13-16-17-14(11-15)18(13)12(2)3/h12H,4-11,15H2,1-3H3.
What are the key properties of (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine?
(5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 252.41 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-octyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 112593090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).