N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide

C18H15BrF2N6O3S — CID 16544689

IUPACN'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide
SMILESNn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15BrF2N6O3S/c19-12-5-1-11(2-6-12)16(29)25-23-14(28)9-31-18-26-24-15(27(18)22)10-3-7-13(8-4-10)30-17(20)21/h1-8,17H,9,22H2,(H,23,28)(H,25,29)
InChIKeyRNQRFLVUUDLMIJ-UHFFFAOYSA-N
MW513.32 g/mol
LogP2.58
Rot. Bonds7

About N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide

N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide (PubChem CID 16544689) has the molecular formula C18H15BrF2N6O3S and a molecular weight of 513.32 g/mol. Its IUPAC name is N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide
PubChem CID16544689
Molecular FormulaC18H15BrF2N6O3S
Molecular Weight513.32 g/mol
Exact Mass512.01
IUPAC NameN'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide
SMILESNn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15BrF2N6O3S/c19-12-5-1-11(2-6-12)16(29)25-23-14(28)9-31-18-26-24-15(27(18)22)10-3-7-13(8-4-10)30-17(20)21/h1-8,17H,9,22H2,(H,23,28)(H,25,29)
InChIKeyRNQRFLVUUDLMIJ-UHFFFAOYSA-N
XLogP2.58
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.32
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?
The IUPAC name of N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide (CID 16544689) is N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide is Nn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?
The InChIKey is RNQRFLVUUDLMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N6O3S/c19-12-5-1-11(2-6-12)16(29)25-23-14(28)9-31-18-26-24-15(27(18)22)10-3-7-13(8-4-10)30-17(20)21/h1-8,17H,9,22H2,(H,23,28)(H,25,29).
What are the key properties of N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide?
N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide has a molecular weight of 513.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-bromobenzohydrazide is sourced from PubChem (CID 16544689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).