3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine

C15H22N4 — CID 106281802

IUPAC3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
SMILESCC(NCC(c1ccccc1)C(C)C)c1ncn[nH]1
InChIInChI=1S/C15H22N4/c1-11(2)14(13-7-5-4-6-8-13)9-16-12(3)15-17-10-18-19-15/h4-8,10-12,14,16H,9H2,1-3H3,(H,17,18,19)
InChIKeyYHEOUDRLSWLPHW-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.90
Rot. Bonds6

About 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine

3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine (PubChem CID 106281802) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
PubChem CID106281802
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
SMILESCC(NCC(c1ccccc1)C(C)C)c1ncn[nH]1
InChIInChI=1S/C15H22N4/c1-11(2)14(13-7-5-4-6-8-13)9-16-12(3)15-17-10-18-19-15/h4-8,10-12,14,16H,9H2,1-3H3,(H,17,18,19)
InChIKeyYHEOUDRLSWLPHW-UHFFFAOYSA-N
XLogP2.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-phenylethyl]-3-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]urea;dihydrochloride
CID 168290234
3-benzyl-4H-1,2,4-triazole
CID 594447
3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
CID 90667234
US11433053, Example 14
CID 148336466
1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-methyl-1,4-diazepane
CID 50966104
1-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylpiperazine
CID 50971775
1-ethyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazine
CID 50980299
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 53500091
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 53500163
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperidine-1-carboxamide
CID 53505079
Phenethyl 1,2,4-triazole
CID 10397257
3-Benzyl-5-methyl-4H-1,2,4-triazole
CID 599500

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The IUPAC name of 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine (CID 106281802) is 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The canonical SMILES for 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine is CC(NCC(c1ccccc1)C(C)C)c1ncn[nH]1.
What is the InChIKey of 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
The InChIKey is YHEOUDRLSWLPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-11(2)14(13-7-5-4-6-8-13)9-16-12(3)15-17-10-18-19-15/h4-8,10-12,14,16H,9H2,1-3H3,(H,17,18,19).
What are the key properties of 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine?
3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine is sourced from PubChem (CID 106281802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).