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N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine

C15H22N6O — CID 154761428

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine
SMILESCn1ccnc1[C@@H]1OCC[C@H]1CNCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C15H22N6O/c1-21-6-5-17-15(21)13-11(4-7-22-13)8-16-9-12-18-14(20-19-12)10-2-3-10/h5-6,10-11,13,16H,2-4,7-9H2,1H3,(H,18,19,20)/t11-,13+/m0/s1
InChIKeyBZTZIKSKOZCLTK-WCQYABFASA-N
MW302.38 g/mol
LogP1.28
Rot. Bonds6

About N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine

N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine (PubChem CID 154761428) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine
PubChem CID154761428
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC NameN-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine
SMILESCn1ccnc1[C@@H]1OCC[C@H]1CNCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C15H22N6O/c1-21-6-5-17-15(21)13-11(4-7-22-13)8-16-9-12-18-14(20-19-12)10-2-3-10/h5-6,10-11,13,16H,2-4,7-9H2,1H3,(H,18,19,20)/t11-,13+/m0/s1
InChIKeyBZTZIKSKOZCLTK-WCQYABFASA-N
XLogP1.28
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine (CID 154761428) is N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine is Cn1ccnc1[C@@H]1OCC[C@H]1CNCc1nc(C2CC2)n[nH]1.
What is the InChIKey of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine?
The InChIKey is BZTZIKSKOZCLTK-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N6O/c1-21-6-5-17-15(21)13-11(4-7-22-13)8-16-9-12-18-14(20-19-12)10-2-3-10/h5-6,10-11,13,16H,2-4,7-9H2,1H3,(H,18,19,20)/t11-,13+/m0/s1.
What are the key properties of N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine?
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine has a molecular weight of 302.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-1-[(2R,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 154761428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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