N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline

C15H18N6 — CID 99590957

IUPACN-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline
SMILESC[C@@H](CCn1cccn1)Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C15H18N6/c1-13(7-11-20-10-2-8-17-20)18-14-3-5-15(6-4-14)21-12-9-16-19-21/h2-6,8-10,12-13,18H,7,11H2,1H3/t13-/m0/s1
InChIKeyQNKFVEHSQFSRDF-ZDUSSCGKSA-N
MW282.35 g/mol
LogP2.35
Rot. Bonds6

About N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline

N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline (PubChem CID 99590957) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline
PubChem CID99590957
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC NameN-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline
SMILESC[C@@H](CCn1cccn1)Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C15H18N6/c1-13(7-11-20-10-2-8-17-20)18-14-3-5-15(6-4-14)21-12-9-16-19-21/h2-6,8-10,12-13,18H,7,11H2,1H3/t13-/m0/s1
InChIKeyQNKFVEHSQFSRDF-ZDUSSCGKSA-N
XLogP2.35
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline?
The IUPAC name of N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline (CID 99590957) is N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline.
What is the SMILES notation for N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline?
The canonical SMILES for N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline is C[C@@H](CCn1cccn1)Nc1ccc(-n2ccnn2)cc1.
What is the InChIKey of N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline?
The InChIKey is QNKFVEHSQFSRDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N6/c1-13(7-11-20-10-2-8-17-20)18-14-3-5-15(6-4-14)21-12-9-16-19-21/h2-6,8-10,12-13,18H,7,11H2,1H3/t13-/m0/s1.
What are the key properties of N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline?
N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline has a molecular weight of 282.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline is sourced from PubChem (CID 99590957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).