2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C15H14ClN5OS — CID 31118650

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(C)[nH]1
InChIInChI=1S/C15H14ClN5OS/c1-9-7-13(10(2)17-9)14(22)8-23-15-18-19-20-21(15)12-5-3-11(16)4-6-12/h3-7,17H,8H2,1-2H3
InChIKeyUWYYPWTURBNHRR-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.24
Rot. Bonds5

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 31118650) has the molecular formula C15H14ClN5OS and a molecular weight of 347.83 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID31118650
Molecular FormulaC15H14ClN5OS
Molecular Weight347.83 g/mol
Exact Mass347.06
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(C)[nH]1
InChIInChI=1S/C15H14ClN5OS/c1-9-7-13(10(2)17-9)14(22)8-23-15-18-19-20-21(15)12-5-3-11(16)4-6-12/h3-7,17H,8H2,1-2H3
InChIKeyUWYYPWTURBNHRR-UHFFFAOYSA-N
XLogP3.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31069358
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 27025364
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4821885
2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7561504
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2403348
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765
1-(4-butylphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7856915

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 31118650) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(C)[nH]1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is UWYYPWTURBNHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5OS/c1-9-7-13(10(2)17-9)14(22)8-23-15-18-19-20-21(15)12-5-3-11(16)4-6-12/h3-7,17H,8H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 347.83 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 31118650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).