[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone

C12H18N6O2 — CID 114669834

IUPAC[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
SMILESCOc1cnn(C(C)C)c1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H18N6O2/c1-8(2)18-11(10(20-3)6-14-18)12(19)9-7-17(5-4-13)16-15-9/h6-8H,4-5,13H2,1-3H3
InChIKeyCVTCQEBFSOLUIE-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.25
Rot. Bonds6

About [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone

[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 114669834) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
PubChem CID114669834
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
SMILESCOc1cnn(C(C)C)c1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C12H18N6O2/c1-8(2)18-11(10(20-3)6-14-18)12(19)9-7-17(5-4-13)16-15-9/h6-8H,4-5,13H2,1-3H3
InChIKeyCVTCQEBFSOLUIE-UHFFFAOYSA-N
XLogP0.25
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone (CID 114669834) is [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone is COc1cnn(C(C)C)c1C(=O)c1cn(CCN)nn1.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is CVTCQEBFSOLUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-8(2)18-11(10(20-3)6-14-18)12(19)9-7-17(5-4-13)16-15-9/h6-8H,4-5,13H2,1-3H3.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone?
[1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 278.32 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 114669834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).