methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate

C17H21N3O3 — CID 90643459

IUPACmethyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2cc(C3(O)CCCCC3)nn2)cc1
InChIInChI=1S/C17H21N3O3/c1-23-16(21)11-13-5-7-14(8-6-13)20-12-15(18-19-20)17(22)9-3-2-4-10-17/h5-8,12,22H,2-4,9-11H2,1H3
InChIKeyUQALCMKQMGHQDQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate

methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate (PubChem CID 90643459) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate
PubChem CID90643459
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2cc(C3(O)CCCCC3)nn2)cc1
InChIInChI=1S/C17H21N3O3/c1-23-16(21)11-13-5-7-14(8-6-13)20-12-15(18-19-20)17(22)9-3-2-4-10-17/h5-8,12,22H,2-4,9-11H2,1H3
InChIKeyUQALCMKQMGHQDQ-UHFFFAOYSA-N
XLogP2.13
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate (CID 90643459) is methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate is COC(=O)Cc1ccc(-n2cc(C3(O)CCCCC3)nn2)cc1.
What is the InChIKey of methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate?
The InChIKey is UQALCMKQMGHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-16(21)11-13-5-7-14(8-6-13)20-12-15(18-19-20)17(22)9-3-2-4-10-17/h5-8,12,22H,2-4,9-11H2,1H3.
What are the key properties of methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate?
methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate has a molecular weight of 315.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(1-hydroxycyclohexyl)triazol-1-yl]phenyl]acetate is sourced from PubChem (CID 90643459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).