2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol

C20H28N4O — CID 131910105

IUPAC2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(C2(c3ccccc3)CC2)nc1CN1CCCCCC1
InChIInChI=1S/C20H28N4O/c25-15-14-24-18(16-23-12-6-1-2-7-13-23)21-19(22-24)20(10-11-20)17-8-4-3-5-9-17/h3-5,8-9,25H,1-2,6-7,10-16H2
InChIKeyMWJGIJROWLDCRQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.73
Rot. Bonds6

About 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol

2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 131910105) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID131910105
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(C2(c3ccccc3)CC2)nc1CN1CCCCCC1
InChIInChI=1S/C20H28N4O/c25-15-14-24-18(16-23-12-6-1-2-7-13-23)21-19(22-24)20(10-11-20)17-8-4-3-5-9-17/h3-5,8-9,25H,1-2,6-7,10-16H2
InChIKeyMWJGIJROWLDCRQ-UHFFFAOYSA-N
XLogP2.73
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol (CID 131910105) is 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol is OCCn1nc(C2(c3ccccc3)CC2)nc1CN1CCCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is MWJGIJROWLDCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c25-15-14-24-18(16-23-12-6-1-2-7-13-23)21-19(22-24)20(10-11-20)17-8-4-3-5-9-17/h3-5,8-9,25H,1-2,6-7,10-16H2.
What are the key properties of 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol?
2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 340.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 131910105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).