N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20FN5O2S — CID 652337

IUPACN-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)NC1CC1
InChIInChI=1S/C19H20FN5O2S/c20-13-3-5-14(6-4-13)21-10-17-23-24-19(25(17)11-16-2-1-9-27-16)28-12-18(26)22-15-7-8-15/h1-6,9,15,21H,7-8,10-12H2,(H,22,26)
InChIKeyCAXSLJHONJGIAC-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.04
Rot. Bonds9

About N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 652337) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID652337
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC NameN-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)NC1CC1
InChIInChI=1S/C19H20FN5O2S/c20-13-3-5-14(6-4-13)21-10-17-23-24-19(25(17)11-16-2-1-9-27-16)28-12-18(26)22-15-7-8-15/h1-6,9,15,21H,7-8,10-12H2,(H,22,26)
InChIKeyCAXSLJHONJGIAC-UHFFFAOYSA-N
XLogP3.04
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 652337) is N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CAXSLJHONJGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c20-13-3-5-14(6-4-13)21-10-17-23-24-19(25(17)11-16-2-1-9-27-16)28-12-18(26)22-15-7-8-15/h1-6,9,15,21H,7-8,10-12H2,(H,22,26).
What are the key properties of N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-[(4-fluoroanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 652337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).