(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol

C19H30N4O2 — CID 124872222

IUPAC(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
SMILESCC(C)(C)n1ncnc1CN1CCCCC[C@H]1C[C@H](O)c1ccco1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)23-18(20-14-21-23)13-22-10-6-4-5-8-15(22)12-16(24)17-9-7-11-25-17/h7,9,11,14-16,24H,4-6,8,10,12-13H2,1-3H3/t15-,16-/m0/s1
InChIKeySVMWKCIUZXUFLZ-HOTGVXAUSA-N
MW346.48 g/mol
LogP3.49
Rot. Bonds5

About (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol

(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol (PubChem CID 124872222) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
PubChem CID124872222
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
SMILESCC(C)(C)n1ncnc1CN1CCCCC[C@H]1C[C@H](O)c1ccco1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)23-18(20-14-21-23)13-22-10-6-4-5-8-15(22)12-16(24)17-9-7-11-25-17/h7,9,11,14-16,24H,4-6,8,10,12-13H2,1-3H3/t15-,16-/m0/s1
InChIKeySVMWKCIUZXUFLZ-HOTGVXAUSA-N
XLogP3.49
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
The IUPAC name of (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol (CID 124872222) is (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol.
What is the SMILES notation for (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
The canonical SMILES for (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol is CC(C)(C)n1ncnc1CN1CCCCC[C@H]1C[C@H](O)c1ccco1.
What is the InChIKey of (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
The InChIKey is SVMWKCIUZXUFLZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,3)23-18(20-14-21-23)13-22-10-6-4-5-8-15(22)12-16(24)17-9-7-11-25-17/h7,9,11,14-16,24H,4-6,8,10,12-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol?
(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol has a molecular weight of 346.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol is sourced from PubChem (CID 124872222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).