2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C15H17F3N6O2S — CID 2373519

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n[nH]1
InChIInChI=1S/C15H17F3N6O2S/c16-15(17,18)9-1-2-11(24-3-5-26-6-4-24)10(7-9)20-12(25)8-27-14-21-13(19)22-23-14/h1-2,7H,3-6,8H2,(H,20,25)(H3,19,21,22,23)
InChIKeyUDYJDNXFXWCNOQ-UHFFFAOYSA-N
MW402.40 g/mol
LogP1.97
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2373519) has the molecular formula C15H17F3N6O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2373519
Molecular FormulaC15H17F3N6O2S
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESNc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n[nH]1
InChIInChI=1S/C15H17F3N6O2S/c16-15(17,18)9-1-2-11(24-3-5-26-6-4-24)10(7-9)20-12(25)8-27-14-21-13(19)22-23-14/h1-2,7H,3-6,8H2,(H,20,25)(H3,19,21,22,23)
InChIKeyUDYJDNXFXWCNOQ-UHFFFAOYSA-N
XLogP1.97
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 2373519) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UDYJDNXFXWCNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O2S/c16-15(17,18)9-1-2-11(24-3-5-26-6-4-24)10(7-9)20-12(25)8-27-14-21-13(19)22-23-14/h1-2,7H,3-6,8H2,(H,20,25)(H3,19,21,22,23).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 402.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2373519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).