N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline

C13H18N4 — CID 43691997

IUPACN-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(C)C(C)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4/c1-10(2)11(3)16-12-5-4-6-13(7-12)17-8-14-15-9-17/h4-11,16H,1-3H3
InChIKeyJSIZUJQFORNRLY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.72
Rot. Bonds4

About N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline

N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43691997) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43691997
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC(C)C(C)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4/c1-10(2)11(3)16-12-5-4-6-13(7-12)17-8-14-15-9-17/h4-11,16H,1-3H3
InChIKeyJSIZUJQFORNRLY-UHFFFAOYSA-N
XLogP2.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline (CID 43691997) is N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline is CC(C)C(C)Nc1cccc(-n2cnnc2)c1.
What is the InChIKey of N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is JSIZUJQFORNRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(2)11(3)16-12-5-4-6-13(7-12)17-8-14-15-9-17/h4-11,16H,1-3H3.
What are the key properties of N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline?
N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43691997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).