N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide

C14H18N4O3S — CID 95623191

IUPACN-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(CN(C(=O)Cn2cnnc2[S@@](C)=O)C2CC2)o1
InChIInChI=1S/C14H18N4O3S/c1-10-3-6-12(21-10)7-18(11-4-5-11)13(19)8-17-9-15-16-14(17)22(2)20/h3,6,9,11H,4-5,7-8H2,1-2H3/t22-/m1/s1
InChIKeyZAOUVFYYBLKHHS-JOCHJYFZSA-N
MW322.39 g/mol
LogP1.11
Rot. Bonds6

About N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide

N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide (PubChem CID 95623191) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide
PubChem CID95623191
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(CN(C(=O)Cn2cnnc2[S@@](C)=O)C2CC2)o1
InChIInChI=1S/C14H18N4O3S/c1-10-3-6-12(21-10)7-18(11-4-5-11)13(19)8-17-9-15-16-14(17)22(2)20/h3,6,9,11H,4-5,7-8H2,1-2H3/t22-/m1/s1
InChIKeyZAOUVFYYBLKHHS-JOCHJYFZSA-N
XLogP1.11
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide (CID 95623191) is N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide is Cc1ccc(CN(C(=O)Cn2cnnc2[S@@](C)=O)C2CC2)o1.
What is the InChIKey of N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
The InChIKey is ZAOUVFYYBLKHHS-JOCHJYFZSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-10-3-6-12(21-10)7-18(11-4-5-11)13(19)8-17-9-15-16-14(17)22(2)20/h3,6,9,11H,4-5,7-8H2,1-2H3/t22-/m1/s1.
What are the key properties of N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide?
N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide has a molecular weight of 322.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 95623191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).