butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol

C21H33N3O2 — CID 143917304

IUPACbutane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCC.CC[C@H](Cn1cncn1)O[C@@H]1Cc2c(O)cccc2C[C@H]1C
InChIInChI=1S/C17H23N3O2.C4H10/c1-3-14(9-20-11-18-10-19-20)22-17-8-15-13(7-12(17)2)5-4-6-16(15)21;1-3-4-2/h4-6,10-12,14,17,21H,3,7-9H2,1-2H3;3-4H2,1-2H3/t12-,14-,17-;/m1./s1
InChIKeyFIFBHHNOWITADG-YCLOEFEOSA-N
MW359.51 g/mol
LogP4.39
Rot. Bonds6

About butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol

butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 143917304) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Namebutane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID143917304
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Namebutane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCC.CC[C@H](Cn1cncn1)O[C@@H]1Cc2c(O)cccc2C[C@H]1C
InChIInChI=1S/C17H23N3O2.C4H10/c1-3-14(9-20-11-18-10-19-20)22-17-8-15-13(7-12(17)2)5-4-6-16(15)21;1-3-4-2/h4-6,10-12,14,17,21H,3,7-9H2,1-2H3;3-4H2,1-2H3/t12-,14-,17-;/m1./s1
InChIKeyFIFBHHNOWITADG-YCLOEFEOSA-N
XLogP4.39
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol (CID 143917304) is butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol is CCCC.CC[C@H](Cn1cncn1)O[C@@H]1Cc2c(O)cccc2C[C@H]1C.
What is the InChIKey of butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is FIFBHHNOWITADG-YCLOEFEOSA-N. The full InChI is InChI=1S/C17H23N3O2.C4H10/c1-3-14(9-20-11-18-10-19-20)22-17-8-15-13(7-12(17)2)5-4-6-16(15)21;1-3-4-2/h4-6,10-12,14,17,21H,3,7-9H2,1-2H3;3-4H2,1-2H3/t12-,14-,17-;/m1./s1.
What are the key properties of butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol?
butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 359.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(6R,7R)-6-methyl-7-[(2R)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 143917304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).