4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline

C14H20N4 — CID 96662513

IUPAC4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
SMILESCC(C)c1n[nH]c(CCCc2ccc(N)cc2)n1
InChIInChI=1S/C14H20N4/c1-10(2)14-16-13(17-18-14)5-3-4-11-6-8-12(15)9-7-11/h6-10H,3-5,15H2,1-2H3,(H,16,17,18)
InChIKeyOLPSKYRUXMAAJD-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.69
Rot. Bonds5

About 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline

4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline (PubChem CID 96662513) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline.

Molecular Properties

Compound Name4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
PubChem CID96662513
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
SMILESCC(C)c1n[nH]c(CCCc2ccc(N)cc2)n1
InChIInChI=1S/C14H20N4/c1-10(2)14-16-13(17-18-14)5-3-4-11-6-8-12(15)9-7-11/h6-10H,3-5,15H2,1-2H3,(H,16,17,18)
InChIKeyOLPSKYRUXMAAJD-UHFFFAOYSA-N
XLogP2.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 82480263
5-[2-(4-aminophenyl)ethyl]-1H-1,2,4-triazol-3-amine
CID 91704051
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
1-(5-butyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 79411817
4-[3-(4-propan-2-ylpyrimidin-2-yl)propyl]aniline
CID 96664622
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 80502975
5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 82489305
ethyl 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propanoate
CID 167960043
4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
CID 22919409

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline?
The IUPAC name of 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline (CID 96662513) is 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline.
What is the SMILES notation for 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline?
The canonical SMILES for 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline is CC(C)c1n[nH]c(CCCc2ccc(N)cc2)n1.
What is the InChIKey of 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline?
The InChIKey is OLPSKYRUXMAAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-10(2)14-16-13(17-18-14)5-3-4-11-6-8-12(15)9-7-11/h6-10H,3-5,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline?
4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline has a molecular weight of 244.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline is sourced from PubChem (CID 96662513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).