2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

C20H20F2N6O3S — CID 2682574

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1
InChIInChI=1S/C20H20F2N6O3S/c1-11-3-8-15(12(2)9-11)24-19(30)25-16(29)10-32-20-27-26-17(28(20)23)13-4-6-14(7-5-13)31-18(21)22/h3-9,18H,10,23H2,1-2H3,(H2,24,25,29,30)
InChIKeyLWPGJTJYHFQXNM-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.32
Rot. Bonds7

About 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (PubChem CID 2682574) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
PubChem CID2682574
Molecular FormulaC20H20F2N6O3S
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
SMILESCc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1
InChIInChI=1S/C20H20F2N6O3S/c1-11-3-8-15(12(2)9-11)24-19(30)25-16(29)10-32-20-27-26-17(28(20)23)13-4-6-14(7-5-13)31-18(21)22/h3-9,18H,10,23H2,1-2H3,(H2,24,25,29,30)
InChIKeyLWPGJTJYHFQXNM-UHFFFAOYSA-N
XLogP3.32
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide (CID 2682574) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c(C)c1.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
The InChIKey is LWPGJTJYHFQXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c1-11-3-8-15(12(2)9-11)24-19(30)25-16(29)10-32-20-27-26-17(28(20)23)13-4-6-14(7-5-13)31-18(21)22/h3-9,18H,10,23H2,1-2H3,(H2,24,25,29,30).
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide has a molecular weight of 462.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide is sourced from PubChem (CID 2682574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).