methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate

C14H23N3O3 — CID 103113956

IUPACmethyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CC1(O)CCCCC1
InChIInChI=1S/C14H23N3O3/c1-3-7-11-12(13(18)20-2)15-16-17(11)10-14(19)8-5-4-6-9-14/h19H,3-10H2,1-2H3
InChIKeyDMWJOXQLWVKFNX-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.71
Rot. Bonds5

About methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate

methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate (PubChem CID 103113956) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
PubChem CID103113956
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Namemethyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1CC1(O)CCCCC1
InChIInChI=1S/C14H23N3O3/c1-3-7-11-12(13(18)20-2)15-16-17(11)10-14(19)8-5-4-6-9-14/h19H,3-10H2,1-2H3
InChIKeyDMWJOXQLWVKFNX-UHFFFAOYSA-N
XLogP1.71
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate (CID 103113956) is methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1CC1(O)CCCCC1.
What is the InChIKey of methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate?
The InChIKey is DMWJOXQLWVKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-7-11-12(13(18)20-2)15-16-17(11)10-14(19)8-5-4-6-9-14/h19H,3-10H2,1-2H3.
What are the key properties of methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate?
methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).