N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline

C13H18N4 — CID 58709894

IUPACN-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cccc(NC(C)(C)C)c1
InChIInChI=1S/C13H18N4/c1-13(2,3)15-11-7-5-6-10(8-11)12-16-14-9-17(12)4/h5-9,15H,1-4H3
InChIKeyVQTNQBLWFBQWLM-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.69
Rot. Bonds2

About N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline

N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 58709894) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID58709894
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cccc(NC(C)(C)C)c1
InChIInChI=1S/C13H18N4/c1-13(2,3)15-11-7-5-6-10(8-11)12-16-14-9-17(12)4/h5-9,15H,1-4H3
InChIKeyVQTNQBLWFBQWLM-UHFFFAOYSA-N
XLogP2.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 61326180
N-(3-methylbutan-2-yl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738672
N-[(5-methylfuran-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738645
N-(dicyclopropylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738680
3-(4-methyl-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylethyl)aniline
CID 43738674
3-(3-chlorophenyl)-4-methyl-1,2,4-triazole
CID 79002375
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 106757445
3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657022
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 60983287
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 55125969
3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrazin-2-ylmethyl)aniline
CID 62761649
3-(4-methyl-1,2,4-triazol-3-yl)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61171409

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 58709894) is N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1cccc(NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is VQTNQBLWFBQWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-13(2,3)15-11-7-5-6-10(8-11)12-16-14-9-17(12)4/h5-9,15H,1-4H3.
What are the key properties of N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 230.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 58709894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).