N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C18H16N8OS — CID 99191690

IUPACN-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C18H16N8OS/c1-13(27)20-14-6-5-9-16(10-14)25-12-19-22-18(25)28-11-17-21-23-24-26(17)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,20,27)
InChIKeyGEPCCWAOOJRXIA-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.49
Rot. Bonds6

About N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 99191690) has the molecular formula C18H16N8OS and a molecular weight of 392.45 g/mol. Its IUPAC name is N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID99191690
Molecular FormulaC18H16N8OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2SCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C18H16N8OS/c1-13(27)20-14-6-5-9-16(10-14)25-12-19-22-18(25)28-11-17-21-23-24-26(17)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,20,27)
InChIKeyGEPCCWAOOJRXIA-UHFFFAOYSA-N
XLogP2.49
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55860682
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46575400
N-[3-[3-cyclopropyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33375180
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 39074837
N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 137303656
N-[3-[3-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574273
N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55604520
N-(3-fluorophenyl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 46572374
N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574438

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 99191690) is N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2SCc2nnnn2-c2ccccc2)c1.
What is the InChIKey of N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is GEPCCWAOOJRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8OS/c1-13(27)20-14-6-5-9-16(10-14)25-12-19-22-18(25)28-11-17-21-23-24-26(17)15-7-3-2-4-8-15/h2-10,12H,11H2,1H3,(H,20,27).
What are the key properties of N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 392.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 99191690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).