3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile

C19H17FN4OS — CID 41483257

IUPAC3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile
SMILESCCn1c(SCc2cc(C#N)ccc2F)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H17FN4OS/c1-3-24-18(14-5-7-16(25-2)8-6-14)22-23-19(24)26-12-15-10-13(11-21)4-9-17(15)20/h4-10H,3,12H2,1-2H3
InChIKeyAXSPNSFSUAMINE-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.28
Rot. Bonds6

About 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile

3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 41483257) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID41483257
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile
SMILESCCn1c(SCc2cc(C#N)ccc2F)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C19H17FN4OS/c1-3-24-18(14-5-7-16(25-2)8-6-14)22-23-19(24)26-12-15-10-13(11-21)4-9-17(15)20/h4-10H,3,12H2,1-2H3
InChIKeyAXSPNSFSUAMINE-UHFFFAOYSA-N
XLogP4.28
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
3-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazole
CID 58639226
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475272
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 16505758
3-[(2,3-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201943
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile (CID 41483257) is 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile is CCn1c(SCc2cc(C#N)ccc2F)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is AXSPNSFSUAMINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-3-24-18(14-5-7-16(25-2)8-6-14)22-23-19(24)26-12-15-10-13(11-21)4-9-17(15)20/h4-10H,3,12H2,1-2H3.
What are the key properties of 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile?
3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 368.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 41483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).