N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C12H13F3N4O3S — CID 60519726

IUPACN-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C12H13F3N4O3S/c1-18-10(21)16-17-11(18)23-6-9(20)19(7-12(13,14)15)5-8-3-2-4-22-8/h2-4H,5-7H2,1H3,(H,16,21)
InChIKeySOKHUZXGTDPEPC-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.38
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60519726) has the molecular formula C12H13F3N4O3S and a molecular weight of 350.32 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60519726
Molecular FormulaC12H13F3N4O3S
Molecular Weight350.32 g/mol
Exact Mass350.07
IUPAC NameN-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n[nH]c1=O
InChIInChI=1S/C12H13F3N4O3S/c1-18-10(21)16-17-11(18)23-6-9(20)19(7-12(13,14)15)5-8-3-2-4-22-8/h2-4H,5-7H2,1H3,(H,16,21)
InChIKeySOKHUZXGTDPEPC-UHFFFAOYSA-N
XLogP1.38
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7594947
N-(furan-2-ylmethyl)-2-(1,3-thiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60528483
N-(furan-2-ylmethyl)-3-(4-methylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 87044978
N-(furan-2-ylmethyl)-3,5-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 60959380
2-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61328447
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 47106395
2-amino-N-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]acetamide
CID 60937580
2-[1-(aminomethyl)cyclobutyl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81171860
2-amino-3,3,3-trifluoro-N-(furan-2-ylmethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 79793559
3-chloro-N-(furan-2-ylmethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62728690
N-(furan-2-ylmethyl)-2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 134032634
N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 54877126

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 60519726) is N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n[nH]c1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SOKHUZXGTDPEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3S/c1-18-10(21)16-17-11(18)23-6-9(20)19(7-12(13,14)15)5-8-3-2-4-22-8/h2-4H,5-7H2,1H3,(H,16,21).
What are the key properties of N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 350.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60519726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).