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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Related Compounds

N-(1-ethoxypropan-2-yl)-4-(triazol-1-yl)aniline
CID 86787554
N-(5-methylhexan-2-yl)-4-pyrazol-1-ylaniline
CID 43688218
2-[4-(4-pyrazol-1-ylbutan-2-ylamino)phenoxy]cyclohexan-1-ol
CID 110013529
N-(4-pyrazol-1-ylbutan-2-yl)pyridin-2-amine
CID 115977889
1-propyl-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]pyrazol-4-amine
CID 97342085
N-[(2S)-2-anilinopropyl]-4-(triazol-1-yl)benzamide
CID 97082837
N-(4-pyrazol-1-ylbutan-2-yl)-1-(4-pyrazol-1-ylphenyl)piperidin-4-amine
CID 46991989
N-(1-ethoxypropan-2-yl)-4-pyrazol-1-ylaniline
CID 75483453
N-[(2R)-1-ethoxypropan-2-yl]-4-pyrazol-1-ylaniline
CID 97337940
1-ethyl-6-(4-pyrazol-1-ylbutan-2-ylamino)-3,4-dihydroquinolin-2-one
CID 75506681
N-butan-2-yl-4-(pyrazol-1-ylmethyl)aniline
CID 54863485
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901

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).