2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid

C16H25N3O4 — CID 74240474

IUPAC2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C2CCOCC2)nc1[C@H](O)C1CCCCC1
InChIInChI=1S/C16H25N3O4/c20-13(21)10-19-16(14(22)11-4-2-1-3-5-11)17-15(18-19)12-6-8-23-9-7-12/h11-12,14,22H,1-10H2,(H,20,21)/t14-/m1/s1
InChIKeyMRQNEAJZBDYFPZ-CQSZACIVSA-N
MW323.39 g/mol
LogP1.87
Rot. Bonds5

About 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid

2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 74240474) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID74240474
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C2CCOCC2)nc1[C@H](O)C1CCCCC1
InChIInChI=1S/C16H25N3O4/c20-13(21)10-19-16(14(22)11-4-2-1-3-5-11)17-15(18-19)12-6-8-23-9-7-12/h11-12,14,22H,1-10H2,(H,20,21)/t14-/m1/s1
InChIKeyMRQNEAJZBDYFPZ-CQSZACIVSA-N
XLogP1.87
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid (CID 74240474) is 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(C2CCOCC2)nc1[C@H](O)C1CCCCC1.
What is the InChIKey of 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is MRQNEAJZBDYFPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25N3O4/c20-13(21)10-19-16(14(22)11-4-2-1-3-5-11)17-15(18-19)12-6-8-23-9-7-12/h11-12,14,22H,1-10H2,(H,20,21)/t14-/m1/s1.
What are the key properties of 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(R)-cyclohexyl(hydroxy)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 74240474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).