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

C19H18N8OS — CID 46575400

IUPACN-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C19H18N8OS/c1-13-21-23-19(26(13)17-10-6-7-15(11-17)20-14(2)28)29-12-18-22-24-25-27(18)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,20,28)
InChIKeyDXNRWQNZXUMKAE-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.80
Rot. Bonds6

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

N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 46575400) has the molecular formula C19H18N8OS and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID46575400
Molecular FormulaC19H18N8OS
Molecular Weight406.48 g/mol
Exact Mass406.13
IUPAC NameN-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C)nnc2SCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C19H18N8OS/c1-13-21-23-19(26(13)17-10-6-7-15(11-17)20-14(2)28)29-12-18-22-24-25-27(18)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,20,28)
InChIKeyDXNRWQNZXUMKAE-UHFFFAOYSA-N
XLogP2.80
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[3-cyclopropyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33375180
N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 99191690
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55860682
(2R)-2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25345491
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 55570211
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-[3-[3-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55685166
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 39074837
N-[3-[3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55569637
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 55570691

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 46575400) is N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(C)nnc2SCc2nnnn2-c2ccccc2)c1.
What is the InChIKey of N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is DXNRWQNZXUMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8OS/c1-13-21-23-19(26(13)17-10-6-7-15(11-17)20-14(2)28)29-12-18-22-24-25-27(18)16-8-4-3-5-9-16/h3-11H,12H2,1-2H3,(H,20,28).
What are the key properties of N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 406.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 46575400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).