2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol

C14H20N4O2S — CID 121300557

IUPAC2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol
SMILESCC(C)(C)c1cccc(-n2nnnc2SC(CO)CO)c1
InChIInChI=1S/C14H20N4O2S/c1-14(2,3)10-5-4-6-11(7-10)18-13(15-16-17-18)21-12(8-19)9-20/h4-7,12,19-20H,8-9H2,1-3H3
InChIKeyDGAWNSFIBACTPU-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.41
Rot. Bonds5

About 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol

2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol (PubChem CID 121300557) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol
PubChem CID121300557
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol
SMILESCC(C)(C)c1cccc(-n2nnnc2SC(CO)CO)c1
InChIInChI=1S/C14H20N4O2S/c1-14(2,3)10-5-4-6-11(7-10)18-13(15-16-17-18)21-12(8-19)9-20/h4-7,12,19-20H,8-9H2,1-3H3
InChIKeyDGAWNSFIBACTPU-UHFFFAOYSA-N
XLogP1.41
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-tert-butylphenyl)-5-methylsulfanyltetrazole
CID 121300553
3-amino-4,4-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpentan-1-ol
CID 114370230
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 63098412
1-(4-hydroxy-3-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 3777004
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-tert-butylpropanamide
CID 46572655
(2S)-1-(4-fluoroanilino)-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 92969603
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 8860177
2-amino-2-methyl-4-(1-phenyltetrazol-5-yl)sulfanylpentanamide
CID 64711465
1-phenoxy-3-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylpropan-2-ol
CID 51057207
1-(3-chlorophenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8859984
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol?
The IUPAC name of 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol (CID 121300557) is 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol.
What is the SMILES notation for 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol?
The canonical SMILES for 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol is CC(C)(C)c1cccc(-n2nnnc2SC(CO)CO)c1.
What is the InChIKey of 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol?
The InChIKey is DGAWNSFIBACTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-14(2,3)10-5-4-6-11(7-10)18-13(15-16-17-18)21-12(8-19)9-20/h4-7,12,19-20H,8-9H2,1-3H3.
What are the key properties of 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol?
2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol has a molecular weight of 308.41 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butylphenyl)tetrazol-5-yl]sulfanylpropane-1,3-diol is sourced from PubChem (CID 121300557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).