N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide

C18H15ClFN5O — CID 130429248

IUPACN-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C18H15ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h2-9H,1,10H2,(H,22,26)(H2,21,23,24,25)
InChIKeyYFVRNHCFDWIILZ-UHFFFAOYSA-N
MW371.80 g/mol
LogP4.00
Rot. Bonds6

About N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide

N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide (PubChem CID 130429248) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide
PubChem CID130429248
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC NameN-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1
InChIInChI=1S/C18H15ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h2-9H,1,10H2,(H,22,26)(H2,21,23,24,25)
InChIKeyYFVRNHCFDWIILZ-UHFFFAOYSA-N
XLogP4.00
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide (CID 130429248) is N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)c1.
What is the InChIKey of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide?
The InChIKey is YFVRNHCFDWIILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c1-2-16(26)22-12-6-3-5-11(9-12)17-23-18(25-24-17)21-10-13-14(19)7-4-8-15(13)20/h2-9H,1,10H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide?
N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide has a molecular weight of 371.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 130429248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).