N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

C13H18N4 — CID 61337119

IUPACN,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cccc(N(C)C)c2)n[nH]1
InChIInChI=1S/C13H18N4/c1-4-6-12-14-13(16-15-12)10-7-5-8-11(9-10)17(2)3/h5,7-9H,4,6H2,1-3H3,(H,14,15,16)
InChIKeyZDFIYVGQXRGDDY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.49
Rot. Bonds4

About N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline

N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61337119) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61337119
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cccc(N(C)C)c2)n[nH]1
InChIInChI=1S/C13H18N4/c1-4-6-12-14-13(16-15-12)10-7-5-8-11(9-10)17(2)3/h5,7-9H,4,6H2,1-3H3,(H,14,15,16)
InChIKeyZDFIYVGQXRGDDY-UHFFFAOYSA-N
XLogP2.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (CID 61337119) is N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2cccc(N(C)C)c2)n[nH]1.
What is the InChIKey of N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is ZDFIYVGQXRGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-4-6-12-14-13(16-15-12)10-7-5-8-11(9-10)17(2)3/h5,7-9H,4,6H2,1-3H3,(H,14,15,16).
What are the key properties of N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61337119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).