N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide

C17H19F2N5O3S — CID 123506729

IUPACN-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide
SMILESCOc1cncc(C2CN(c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)N=N2)c1
InChIInChI=1S/C17H19F2N5O3S/c1-10(2)28(25,26)22-14-5-4-13(18)17(16(14)19)24-9-15(21-23-24)11-6-12(27-3)8-20-7-11/h4-8,10,15,22H,9H2,1-3H3
InChIKeyUOPPELATTLVYEC-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.45
Rot. Bonds6

About N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide

N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide (PubChem CID 123506729) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide
PubChem CID123506729
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC NameN-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide
SMILESCOc1cncc(C2CN(c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)N=N2)c1
InChIInChI=1S/C17H19F2N5O3S/c1-10(2)28(25,26)22-14-5-4-13(18)17(16(14)19)24-9-15(21-23-24)11-6-12(27-3)8-20-7-11/h4-8,10,15,22H,9H2,1-3H3
InChIKeyUOPPELATTLVYEC-UHFFFAOYSA-N
XLogP3.45
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide (CID 123506729) is N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide is COc1cncc(C2CN(c3c(F)ccc(NS(=O)(=O)C(C)C)c3F)N=N2)c1.
What is the InChIKey of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide?
The InChIKey is UOPPELATTLVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c1-10(2)28(25,26)22-14-5-4-13(18)17(16(14)19)24-9-15(21-23-24)11-6-12(27-3)8-20-7-11/h4-8,10,15,22H,9H2,1-3H3.
What are the key properties of N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide?
N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide has a molecular weight of 411.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[4-(5-methoxy-3-pyridinyl)-4,5-dihydrotriazol-1-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 123506729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).