(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine

C11H18N6 — CID 95298841

IUPAC(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
SMILESCc1cnn(C[C@H](C)NCCn2cncn2)c1
InChIInChI=1S/C11H18N6/c1-10-5-14-17(6-10)7-11(2)13-3-4-16-9-12-8-15-16/h5-6,8-9,11,13H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyLLKCAQOFXHTAMA-NSHDSACASA-N
MW234.31 g/mol
LogP0.46
Rot. Bonds6

About (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine

(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine (PubChem CID 95298841) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
PubChem CID95298841
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
SMILESCc1cnn(C[C@H](C)NCCn2cncn2)c1
InChIInChI=1S/C11H18N6/c1-10-5-14-17(6-10)7-11(2)13-3-4-16-9-12-8-15-16/h5-6,8-9,11,13H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyLLKCAQOFXHTAMA-NSHDSACASA-N
XLogP0.46
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323
N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562960
3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562608
4-[2-(4-methylpyrazol-1-yl)ethylamino]pentan-1-ol
CID 115972661
1-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 115714019
(2R)-N-[2-(benzenesulfonyl)ethyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 95318530
(2S)-N-[2-(4-methylpyrazol-1-yl)ethyl]-4-phenylbutan-2-amine
CID 95607721
2-[3,5-dimethyl-4-[[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]methyl]pyrazol-1-yl]ethanol
CID 95286892
4-[3-[2-(4-methylpyrazol-1-yl)ethylamino]butyl]phenol
CID 104861935
1-(1-methylcyclopropyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 115867879
(2R)-N-[(5-methylfuran-2-yl)methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine
CID 95287009
(2S)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95140193

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine?
The IUPAC name of (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine (CID 95298841) is (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine?
The canonical SMILES for (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine is Cc1cnn(C[C@H](C)NCCn2cncn2)c1.
What is the InChIKey of (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine?
The InChIKey is LLKCAQOFXHTAMA-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N6/c1-10-5-14-17(6-10)7-11(2)13-3-4-16-9-12-8-15-16/h5-6,8-9,11,13H,3-4,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine?
(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine has a molecular weight of 234.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 95298841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).