(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine

C12H20N6 — CID 95290323

IUPAC(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@@H](C)NCCn2cncn2)c1
InChIInChI=1S/C12H20N6/c1-10-6-15-18(7-10)12(3)11(2)14-4-5-17-9-13-8-16-17/h6-9,11-12,14H,4-5H2,1-3H3/t11-,12-/m1/s1
InChIKeyVYLMRZXLOQNHSM-VXGBXAGGSA-N
MW248.33 g/mol
LogP1.02
Rot. Bonds6

About (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine

(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine (PubChem CID 95290323) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
PubChem CID95290323
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@@H](C)NCCn2cncn2)c1
InChIInChI=1S/C12H20N6/c1-10-6-15-18(7-10)12(3)11(2)14-4-5-17-9-13-8-16-17/h6-9,11-12,14H,4-5H2,1-3H3/t11-,12-/m1/s1
InChIKeyVYLMRZXLOQNHSM-VXGBXAGGSA-N
XLogP1.02
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine with MolForge

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Related Compounds

(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 95298841
3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562608
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 95285990
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562960
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 95295298
(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95287674
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]butan-2-amine
CID 95288395
N-[2-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319041
N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319042
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
(2R,3S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291817

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The IUPAC name of (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine (CID 95290323) is (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine.
What is the SMILES notation for (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The canonical SMILES for (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine is Cc1cnn([C@H](C)[C@@H](C)NCCn2cncn2)c1.
What is the InChIKey of (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The InChIKey is VYLMRZXLOQNHSM-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20N6/c1-10-6-15-18(7-10)12(3)11(2)14-4-5-17-9-13-8-16-17/h6-9,11-12,14H,4-5H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine has a molecular weight of 248.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine is sourced from PubChem (CID 95290323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).