3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline

C12H16N4 — CID 139350886

IUPAC3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
SMILESC[C@@H](Cc1nncn1C)c1cccc(N)c1
InChIInChI=1S/C12H16N4/c1-9(6-12-15-14-8-16(12)2)10-4-3-5-11(13)7-10/h3-5,7-9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyRKIGMJZTBBSXRW-VIFPVBQESA-N
MW216.29 g/mol
LogP1.74
Rot. Bonds3

About 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline

3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline (PubChem CID 139350886) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
PubChem CID139350886
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
SMILESC[C@@H](Cc1nncn1C)c1cccc(N)c1
InChIInChI=1S/C12H16N4/c1-9(6-12-15-14-8-16(12)2)10-4-3-5-11(13)7-10/h3-5,7-9H,6,13H2,1-2H3/t9-/m0/s1
InChIKeyRKIGMJZTBBSXRW-VIFPVBQESA-N
XLogP1.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 166557762
CID 166557762
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
4-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-1H-pyridin-2-one
CID 139350433
aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
CID 178119125
3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 171753484
2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 166557308
3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)but-3-enyl]aniline
CID 166080188
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
3-(4-methylpentan-2-yl)aniline
CID 15215881
6-(2-hydroxyethyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350184
4-[(2R)-2-(3-aminophenyl)propyl]phenol
CID 174733885

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The IUPAC name of 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline (CID 139350886) is 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline.
What is the SMILES notation for 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The canonical SMILES for 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline is C[C@@H](Cc1nncn1C)c1cccc(N)c1.
What is the InChIKey of 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
The InChIKey is RKIGMJZTBBSXRW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4/c1-9(6-12-15-14-8-16(12)2)10-4-3-5-11(13)7-10/h3-5,7-9H,6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline?
3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline has a molecular weight of 216.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline is sourced from PubChem (CID 139350886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).