2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

C18H19N5O3S — CID 40808472

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CSc3nnc(C)n3C)[C@H](c3ccco3)C2)o1
InChIInChI=1S/C18H19N5O3S/c1-11-6-7-15(26-11)13-9-14(16-5-4-8-25-16)23(21-13)17(24)10-27-18-20-19-12(2)22(18)3/h4-8,14H,9-10H2,1-3H3/t14-/m0/s1
InChIKeyWZKPVHKLDOJCSV-AWEZNQCLSA-N
MW385.45 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 40808472) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID40808472
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CSc3nnc(C)n3C)[C@H](c3ccco3)C2)o1
InChIInChI=1S/C18H19N5O3S/c1-11-6-7-15(26-11)13-9-14(16-5-4-8-25-16)23(21-13)17(24)10-27-18-20-19-12(2)22(18)3/h4-8,14H,9-10H2,1-3H3/t14-/m0/s1
InChIKeyWZKPVHKLDOJCSV-AWEZNQCLSA-N
XLogP3.09
TPSA89.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7845250
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40940811
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40846877
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 112783537
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40846878
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41224798
1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40863484
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 7365463
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40919604
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40919474
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 46822660
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 17427107

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 40808472) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CSc3nnc(C)n3C)[C@H](c3ccco3)C2)o1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is WZKPVHKLDOJCSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-11-6-7-15(26-11)13-9-14(16-5-4-8-25-16)23(21-13)17(24)10-27-18-20-19-12(2)22(18)3/h4-8,14H,9-10H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 385.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 40808472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).