2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H18FN5O2S — CID 650953

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1
InChIInChI=1S/C18H18FN5O2S/c1-26-15-4-2-3-14(9-15)24-17(22-23-18(24)27-11-16(20)25)10-21-13-7-5-12(19)6-8-13/h2-9,21H,10-11H2,1H3,(H2,20,25)
InChIKeySULNONFVAUWOSC-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.60
Rot. Bonds8

About 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650953) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650953
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1
InChIInChI=1S/C18H18FN5O2S/c1-26-15-4-2-3-14(9-15)24-17(22-23-18(24)27-11-16(20)25)10-21-13-7-5-12(19)6-8-13/h2-9,21H,10-11H2,1H3,(H2,20,25)
InChIKeySULNONFVAUWOSC-UHFFFAOYSA-N
XLogP2.60
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650953) is 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)c1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SULNONFVAUWOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-26-15-4-2-3-14(9-15)24-17(22-23-18(24)27-11-16(20)25)10-21-13-7-5-12(19)6-8-13/h2-9,21H,10-11H2,1H3,(H2,20,25).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).