N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide

C12H11F2N5O3S — CID 8010482

IUPACN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide
SMILESNc1nc(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C12H11F2N5O3S/c13-10(14)22-7-3-1-6(2-4-7)9(21)16-8(20)5-23-12-17-11(15)18-19-12/h1-4,10H,5H2,(H,16,20,21)(H3,15,17,18,19)
InChIKeyNNQXLZRDLRFRIV-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.04
Rot. Bonds6

About N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide

N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide (PubChem CID 8010482) has the molecular formula C12H11F2N5O3S and a molecular weight of 343.32 g/mol. Its IUPAC name is N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide
PubChem CID8010482
Molecular FormulaC12H11F2N5O3S
Molecular Weight343.32 g/mol
Exact Mass343.06
IUPAC NameN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide
SMILESNc1nc(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C12H11F2N5O3S/c13-10(14)22-7-3-1-6(2-4-7)9(21)16-8(20)5-23-12-17-11(15)18-19-12/h1-4,10H,5H2,(H,16,20,21)(H3,15,17,18,19)
InChIKeyNNQXLZRDLRFRIV-UHFFFAOYSA-N
XLogP1.04
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide (CID 8010482) is N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide is Nc1nc(SCC(=O)NC(=O)c2ccc(OC(F)F)cc2)n[nH]1.
What is the InChIKey of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide?
The InChIKey is NNQXLZRDLRFRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O3S/c13-10(14)22-7-3-1-6(2-4-7)9(21)16-8(20)5-23-12-17-11(15)18-19-12/h1-4,10H,5H2,(H,16,20,21)(H3,15,17,18,19).
What are the key properties of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide?
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide has a molecular weight of 343.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 8010482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).