1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole

C16H11ClN4S — CID 134065651

IUPAC1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
SMILESClc1ccc(-n2nnnc2SCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H11ClN4S/c17-14-8-10-15(11-9-14)21-16(18-19-20-21)22-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2
InChIKeyYCRHHBVUIQVJNZ-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.46
Rot. Bonds3

About 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole

1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole (PubChem CID 134065651) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
PubChem CID134065651
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
SMILESClc1ccc(-n2nnnc2SCC#Cc2ccccc2)cc1
InChIInChI=1S/C16H11ClN4S/c17-14-8-10-15(11-9-14)21-16(18-19-20-21)22-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2
InChIKeyYCRHHBVUIQVJNZ-UHFFFAOYSA-N
XLogP3.46
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-phenyltetrazol-5-yl)sulfanylbut-2-yn-1-ol
CID 15944365
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-fluorobenzoate
CID 5196361
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-fluorobenzoate
CID 4562275
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate
CID 3872429
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 9330004
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 2610496
1-(4-chlorophenyl)-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47096811
1-carbazol-9-yl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3550030

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole (CID 134065651) is 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole is Clc1ccc(-n2nnnc2SCC#Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole?
The InChIKey is YCRHHBVUIQVJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-14-8-10-15(11-9-14)21-16(18-19-20-21)22-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,12H2.
What are the key properties of 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole?
1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole has a molecular weight of 326.81 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole is sourced from PubChem (CID 134065651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).