N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline

C15H18N6 — CID 97342089

IUPACN-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESC[C@H](CCn1cccn1)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C15H18N6/c1-12(6-9-21-8-3-7-18-21)19-14-5-2-4-13(10-14)15-16-11-17-20-15/h2-5,7-8,10-12,19H,6,9H2,1H3,(H,16,17,20)/t12-/m1/s1
InChIKeyVZQCCGUBKLEQPC-GFCCVEGCSA-N
MW282.35 g/mol
LogP2.56
Rot. Bonds6

About N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline

N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 97342089) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID97342089
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC NameN-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESC[C@H](CCn1cccn1)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C15H18N6/c1-12(6-9-21-8-3-7-18-21)19-14-5-2-4-13(10-14)15-16-11-17-20-15/h2-5,7-8,10-12,19H,6,9H2,1H3,(H,16,17,20)/t12-/m1/s1
InChIKeyVZQCCGUBKLEQPC-GFCCVEGCSA-N
XLogP2.56
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 75497956
(2S)-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]propanamide
CID 129381815
N-(4-pyrazol-1-ylbutan-2-yl)pyridin-2-amine
CID 115977889
1-ethyl-6-(4-pyrazol-1-ylbutan-2-ylamino)-3,4-dihydroquinolin-2-one
CID 75506681
N-heptan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745296
N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 97332300
1-propyl-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]pyrazol-4-amine
CID 97342085
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
N-nonan-2-yl-3-(1H-pyrazol-5-yl)aniline
CID 43745382
N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-4-(triazol-1-yl)aniline
CID 99590957
(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine
CID 97341577
N-nonan-2-yl-3-pyrazol-1-ylaniline
CID 43739973

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline (CID 97342089) is N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline is C[C@H](CCn1cccn1)Nc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is VZQCCGUBKLEQPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N6/c1-12(6-9-21-8-3-7-18-21)19-14-5-2-4-13(10-14)15-16-11-17-20-15/h2-5,7-8,10-12,19H,6,9H2,1H3,(H,16,17,20)/t12-/m1/s1.
What are the key properties of N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 282.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 97342089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).