trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate

C18H23N3O3 — CID 163726670

IUPACtrans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate
SMILESCCc1cn(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)cc2)nn1
InChIInChI=1S/C18H23N3O3/c1-3-14-12-21(20-19-14)15-7-9-16(10-8-15)24-17-6-4-5-13(11-17)18(22)23-2/h7-10,12-13,17H,3-6,11H2,1-2H3/t13-,17-/m0/s1
InChIKeyXMZHKEKMQNTROH-GUYCJALGSA-N
MW329.40 g/mol
LogP2.94
Rot. Bonds5

About trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate (PubChem CID 163726670) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate
PubChem CID163726670
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nametrans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate
SMILESCCc1cn(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)cc2)nn1
InChIInChI=1S/C18H23N3O3/c1-3-14-12-21(20-19-14)15-7-9-16(10-8-15)24-17-6-4-5-13(11-17)18(22)23-2/h7-10,12-13,17H,3-6,11H2,1-2H3/t13-,17-/m0/s1
InChIKeyXMZHKEKMQNTROH-GUYCJALGSA-N
XLogP2.94
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
N'-[4-(4-butyltriazol-1-yl)benzoyl]-5-cyclohexyloxy-2-methylbenzohydrazide
CID 172786585
trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 155678553
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66204621
trans-methyl (1S,3S)-3-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclohexane-1-carboxylate
CID 164901490
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
ethane;[2-[4-(4-ethyltriazol-1-yl)phenyl]-2-oxoethyl] carbamate
CID 142311805
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
CID 71855557
[1-(4-methoxyphenyl)triazol-4-yl]methyl acetate
CID 11413946
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163426319
cis-methyl (1R,3S)-3-(2-phenylethoxy)cyclohexane-1-carboxylate
CID 129389048

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate (CID 163726670) is trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate is CCc1cn(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC)C3)cc2)nn1.
What is the InChIKey of trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate?
The InChIKey is XMZHKEKMQNTROH-GUYCJALGSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-14-12-21(20-19-14)15-7-9-16(10-8-15)24-17-6-4-5-13(11-17)18(22)23-2/h7-10,12-13,17H,3-6,11H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[4-(4-ethyltriazol-1-yl)phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163726670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).