N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide

C13H12F3N5O3S — CID 123907978

IUPACN-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide
SMILES[H]/N=N/C(=O)CCn1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C13H12F3N5O3S/c1-25(23,24)10-5-8(4-9(6-10)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h4-7,17H,2-3H2,1H3/b19-17+
InChIKeyOKJYZEFAKQHNPP-HTXNQAPBSA-N
MW375.33 g/mol
LogP2.32
Rot. Bonds5

About N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide

N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide (PubChem CID 123907978) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide.

Molecular Properties

Compound NameN-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide
PubChem CID123907978
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC NameN-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide
SMILES[H]/N=N/C(=O)CCn1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C13H12F3N5O3S/c1-25(23,24)10-5-8(4-9(6-10)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h4-7,17H,2-3H2,1H3/b19-17+
InChIKeyOKJYZEFAKQHNPP-HTXNQAPBSA-N
XLogP2.32
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide?
The IUPAC name of N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide (CID 123907978) is N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide.
What is the SMILES notation for N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide?
The canonical SMILES for N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide is [H]/N=N/C(=O)CCn1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1.
What is the InChIKey of N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide?
The InChIKey is OKJYZEFAKQHNPP-HTXNQAPBSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-25(23,24)10-5-8(4-9(6-10)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h4-7,17H,2-3H2,1H3/b19-17+.
What are the key properties of N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide?
N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide has a molecular weight of 375.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide is sourced from PubChem (CID 123907978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).