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

C17H23F2N5O2S — CID 2650816

IUPAC2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(C)C
InChIInChI=1S/C17H23F2N5O2S/c1-10(2)23(11(3)4)14(25)9-27-17-22-21-15(24(17)20)12-5-7-13(8-6-12)26-16(18)19/h5-8,10-11,16H,9,20H2,1-4H3
InChIKeyZWRUMCMVUNZPLH-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.00
Rot. Bonds8

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

2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 2650816) has the molecular formula C17H23F2N5O2S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID2650816
Molecular FormulaC17H23F2N5O2S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(C)C
InChIInChI=1S/C17H23F2N5O2S/c1-10(2)23(11(3)4)14(25)9-27-17-22-21-15(24(17)20)12-5-7-13(8-6-12)26-16(18)19/h5-8,10-11,16H,9,20H2,1-4H3
InChIKeyZWRUMCMVUNZPLH-UHFFFAOYSA-N
XLogP3.00
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 2650816) is 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(C)C.
What is the InChIKey of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is ZWRUMCMVUNZPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O2S/c1-10(2)23(11(3)4)14(25)9-27-17-22-21-15(24(17)20)12-5-7-13(8-6-12)26-16(18)19/h5-8,10-11,16H,9,20H2,1-4H3.
What are the key properties of 2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 399.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 2650816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).