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

C15H20N4 — CID 99837101

IUPACN-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESC[C@H](Nc1cccc(-c2ncn(C)n2)c1)C1CCC1
InChIInChI=1S/C15H20N4/c1-11(12-5-3-6-12)17-14-8-4-7-13(9-14)15-16-10-19(2)18-15/h4,7-12,17H,3,5-6H2,1-2H3/t11-/m0/s1
InChIKeyGJAIKWLXGNLPNS-NSHDSACASA-N
MW256.35 g/mol
LogP3.08
Rot. Bonds4

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

N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 99837101) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID99837101
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC NameN-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESC[C@H](Nc1cccc(-c2ncn(C)n2)c1)C1CCC1
InChIInChI=1S/C15H20N4/c1-11(12-5-3-6-12)17-14-8-4-7-13(9-14)15-16-10-19(2)18-15/h4,7-12,17H,3,5-6H2,1-2H3/t11-/m0/s1
InChIKeyGJAIKWLXGNLPNS-NSHDSACASA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline (CID 99837101) is N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline is C[C@H](Nc1cccc(-c2ncn(C)n2)c1)C1CCC1.
What is the InChIKey of N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is GJAIKWLXGNLPNS-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4/c1-11(12-5-3-6-12)17-14-8-4-7-13(9-14)15-16-10-19(2)18-15/h4,7-12,17H,3,5-6H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 256.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclobutylethyl]-3-(1-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 99837101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).