[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine

C18H27N5 — CID 94939043

IUPAC[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H27N5/c1-2-3-7-18-17(14-19)20-21-23(18)16-10-8-15(9-11-16)22-12-5-4-6-13-22/h8-11H,2-7,12-14,19H2,1H3
InChIKeyXFSUCBSYDVFISA-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.06
Rot. Bonds6

About [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine

[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine (PubChem CID 94939043) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
PubChem CID94939043
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H27N5/c1-2-3-7-18-17(14-19)20-21-23(18)16-10-8-15(9-11-16)22-12-5-4-6-13-22/h8-11H,2-7,12-14,19H2,1H3
InChIKeyXFSUCBSYDVFISA-UHFFFAOYSA-N
XLogP3.06
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
[1-(4-chlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82200808
5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199292
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
[1-(4-phenoxyphenyl)-5-propyltriazol-4-yl]methanamine
CID 94938513
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
[5-butyl-1-(4-fluorophenyl)triazol-4-yl]methanol
CID 82196737
[1-(3,5-dichlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82196629

Frequently Asked Questions

What is the IUPAC name of [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine (CID 94939043) is [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine is CCCCc1c(CN)nnn1-c1ccc(N2CCCCC2)cc1.
What is the InChIKey of [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine?
The InChIKey is XFSUCBSYDVFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-2-3-7-18-17(14-19)20-21-23(18)16-10-8-15(9-11-16)22-12-5-4-6-13-22/h8-11H,2-7,12-14,19H2,1H3.
What are the key properties of [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine?
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine has a molecular weight of 313.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94939043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).