1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one

C14H15FN4O2S — CID 175214111

IUPAC1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one
SMILESCc1nnc(SCCOc2ccccc2C(=O)C=CF)n1N
InChIInChI=1S/C14H15FN4O2S/c1-10-17-18-14(19(10)16)22-9-8-21-13-5-3-2-4-11(13)12(20)6-7-15/h2-7H,8-9,16H2,1H3
InChIKeyQDSQSESUPFBVNC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.14
Rot. Bonds7

About 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one

1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one (PubChem CID 175214111) has the molecular formula C14H15FN4O2S and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one
PubChem CID175214111
Molecular FormulaC14H15FN4O2S
Molecular Weight322.37 g/mol
Exact Mass322.09
IUPAC Name1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one
SMILESCc1nnc(SCCOc2ccccc2C(=O)C=CF)n1N
InChIInChI=1S/C14H15FN4O2S/c1-10-17-18-14(19(10)16)22-9-8-21-13-5-3-2-4-11(13)12(20)6-7-15/h2-7H,8-9,16H2,1H3
InChIKeyQDSQSESUPFBVNC-UHFFFAOYSA-N
XLogP2.14
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one?
The IUPAC name of 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one (CID 175214111) is 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one is Cc1nnc(SCCOc2ccccc2C(=O)C=CF)n1N.
What is the InChIKey of 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one?
The InChIKey is QDSQSESUPFBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2S/c1-10-17-18-14(19(10)16)22-9-8-21-13-5-3-2-4-11(13)12(20)6-7-15/h2-7H,8-9,16H2,1H3.
What are the key properties of 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one?
1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one has a molecular weight of 322.37 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]-3-fluoroprop-2-en-1-one is sourced from PubChem (CID 175214111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).