N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C18H15FN8OS — CID 56585656

IUPACN-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1nnnn1-c1ccc(F)c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C18H15FN8OS/c1-11-23-25-26-27(11)14-6-7-15(19)16(8-14)22-17(28)13-4-2-12(3-5-13)9-29-18-20-10-21-24-18/h2-8,10H,9H2,1H3,(H,22,28)(H,20,21,24)
InChIKeyVJZXSCFWDDDHPI-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.77
Rot. Bonds6

About N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 56585656) has the molecular formula C18H15FN8OS and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID56585656
Molecular FormulaC18H15FN8OS
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC NameN-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1nnnn1-c1ccc(F)c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1
InChIInChI=1S/C18H15FN8OS/c1-11-23-25-26-27(11)14-6-7-15(19)16(8-14)22-17(28)13-4-2-12(3-5-13)9-29-18-20-10-21-24-18/h2-8,10H,9H2,1H3,(H,22,28)(H,20,21,24)
InChIKeyVJZXSCFWDDDHPI-UHFFFAOYSA-N
XLogP2.77
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 56585656) is N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1nnnn1-c1ccc(F)c(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)c1.
What is the InChIKey of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is VJZXSCFWDDDHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN8OS/c1-11-23-25-26-27(11)14-6-7-15(19)16(8-14)22-17(28)13-4-2-12(3-5-13)9-29-18-20-10-21-24-18/h2-8,10H,9H2,1H3,(H,22,28)(H,20,21,24).
What are the key properties of N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 410.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 56585656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).