N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride

C19H20ClFN6O2 — CID 139511175

IUPACN-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(-c2ccc(-n3cnn(C/C(=C\F)CN)c3=O)nc2)cc1.Cl
InChIInChI=1S/C19H19FN6O2.ClH/c1-13(27)24-17-5-2-15(3-6-17)16-4-7-18(22-10-16)25-12-23-26(19(25)28)11-14(8-20)9-21;/h2-8,10,12H,9,11,21H2,1H3,(H,24,27);1H/b14-8-;
InChIKeySHOOHMFRJMLYRZ-ZXDBEMHSSA-N
MW418.86 g/mol
LogP2.29
Rot. Bonds6

About N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride

N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride (PubChem CID 139511175) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
PubChem CID139511175
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC NameN-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(-c2ccc(-n3cnn(C/C(=C\F)CN)c3=O)nc2)cc1.Cl
InChIInChI=1S/C19H19FN6O2.ClH/c1-13(27)24-17-5-2-15(3-6-17)16-4-7-18(22-10-16)25-12-23-26(19(25)28)11-14(8-20)9-21;/h2-8,10,12H,9,11,21H2,1H3,(H,24,27);1H/b14-8-;
InChIKeySHOOHMFRJMLYRZ-ZXDBEMHSSA-N
XLogP2.29
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride (CID 139511175) is N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(-c2ccc(-n3cnn(C/C(=C\F)CN)c3=O)nc2)cc1.Cl.
What is the InChIKey of N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride?
The InChIKey is SHOOHMFRJMLYRZ-ZXDBEMHSSA-N. The full InChI is InChI=1S/C19H19FN6O2.ClH/c1-13(27)24-17-5-2-15(3-6-17)16-4-7-18(22-10-16)25-12-23-26(19(25)28)11-14(8-20)9-21;/h2-8,10,12H,9,11,21H2,1H3,(H,24,27);1H/b14-8-;.
What are the key properties of N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride?
N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride has a molecular weight of 418.86 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-3-pyridinyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 139511175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).