2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one

C14H17ClN4OS — CID 46638786

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4OS/c1-9(12(20)10-5-7-11(15)8-6-10)21-13-16-17-18-19(13)14(2,3)4/h5-9H,1-4H3
InChIKeyLHROJBPLYMNITF-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.44
Rot. Bonds4

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one (PubChem CID 46638786) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one
PubChem CID46638786
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4OS/c1-9(12(20)10-5-7-11(15)8-6-10)21-13-16-17-18-19(13)14(2,3)4/h5-9H,1-4H3
InChIKeyLHROJBPLYMNITF-UHFFFAOYSA-N
XLogP3.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
N-[4-[2-(1-tert-butyltetrazol-5-yl)sulfanylpropanoyl]phenyl]butanamide
CID 18098754
(2R)-1-(4-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8521893
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112780355
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 16560324
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-methylpropanamide
CID 9379297
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023545
(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8522142
1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-1-one
CID 42977553

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one (CID 46638786) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one is CC(Sc1nnnn1C(C)(C)C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one?
The InChIKey is LHROJBPLYMNITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-9(12(20)10-5-7-11(15)8-6-10)21-13-16-17-18-19(13)14(2,3)4/h5-9H,1-4H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one has a molecular weight of 324.84 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 46638786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).