1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol

C16H22ClN3O2 — CID 167917495

IUPAC1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol
SMILESCC(C)(C)c1ncnn1CC(O)COCc1ccccc1Cl
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)15-18-11-19-20(15)8-13(21)10-22-9-12-6-4-5-7-14(12)17/h4-7,11,13,21H,8-10H2,1-3H3
InChIKeyMSRIMIYLGPXHIT-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.81
Rot. Bonds6

About 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol

1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol (PubChem CID 167917495) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol
PubChem CID167917495
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol
SMILESCC(C)(C)c1ncnn1CC(O)COCc1ccccc1Cl
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)15-18-11-19-20(15)8-13(21)10-22-9-12-6-4-5-7-14(12)17/h4-7,11,13,21H,8-10H2,1-3H3
InChIKeyMSRIMIYLGPXHIT-UHFFFAOYSA-N
XLogP2.81
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methoxy]-5-methylhexane-2,5-diol
CID 70569257
(2S)-1-[(2-chlorophenyl)methoxy]-3-[3-[(S)-methylsulfinyl]-1,2,4-triazol-1-yl]propan-2-ol
CID 97243358
(2S)-1-(4-bromopyrazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 97327165
1-(5-tert-butyltetrazol-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 71938129
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 42942044
2-[[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-ethylbutan-1-ol
CID 62517459
[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-di(propan-2-yl)azanium
CID 7830770
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 24654149
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18288515
1-[(2-chlorophenyl)methoxy]-3-[methyl(2-methylpropyl)amino]propan-2-ol
CID 110909172
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51223018
1-chloro-2-(2-methylpropoxymethyl)benzene
CID 123441834

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol?
The IUPAC name of 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol (CID 167917495) is 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol is CC(C)(C)c1ncnn1CC(O)COCc1ccccc1Cl.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol?
The InChIKey is MSRIMIYLGPXHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-16(2,3)15-18-11-19-20(15)8-13(21)10-22-9-12-6-4-5-7-14(12)17/h4-7,11,13,21H,8-10H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol?
1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol has a molecular weight of 323.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-triazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol is sourced from PubChem (CID 167917495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).