N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide

C21H21N7OS — CID 39074837

IUPACN-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCc2ccc(-n3nc(C)cc3C)cc2)c1
InChIInChI=1S/C21H21N7OS/c1-14-11-15(2)27(24-14)19-9-7-17(8-10-19)13-30-21-23-25-26-28(21)20-6-4-5-18(12-20)22-16(3)29/h4-12H,13H2,1-3H3,(H,22,29)
InChIKeyGSNGHQTYLBUQAE-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.72
Rot. Bonds6

About N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide

N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide (PubChem CID 39074837) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
PubChem CID39074837
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC NameN-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2nnnc2SCc2ccc(-n3nc(C)cc3C)cc2)c1
InChIInChI=1S/C21H21N7OS/c1-14-11-15(2)27(24-14)19-9-7-17(8-10-19)13-30-21-23-25-26-28(21)20-6-4-5-18(12-20)22-16(3)29/h4-12H,13H2,1-3H3,(H,22,29)
InChIKeyGSNGHQTYLBUQAE-UHFFFAOYSA-N
XLogP3.72
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 78849339
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N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
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CID 54097335
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
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N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide (CID 39074837) is N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2nnnc2SCc2ccc(-n3nc(C)cc3C)cc2)c1.
What is the InChIKey of N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
The InChIKey is GSNGHQTYLBUQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-14-11-15(2)27(24-14)19-9-7-17(8-10-19)13-30-21-23-25-26-28(21)20-6-4-5-18(12-20)22-16(3)29/h4-12H,13H2,1-3H3,(H,22,29).
What are the key properties of N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide?
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 39074837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).