2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride

C16H17ClFN5O3S2 — CID 139510850

IUPAC2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride
SMILESCS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.Cl
InChIInChI=1S/C16H16FN5O3S2.ClH/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18;/h2-6,8,10H,7,9,18H2,1H3;1H/b11-6-;
InChIKeyCBUXWVCQCXELNQ-AVHZNCSWSA-N
MW445.93 g/mol
LogP1.79
Rot. Bonds6

About 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride

2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride (PubChem CID 139510850) has the molecular formula C16H17ClFN5O3S2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride
PubChem CID139510850
Molecular FormulaC16H17ClFN5O3S2
Molecular Weight445.93 g/mol
Exact Mass445.04
IUPAC Name2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride
SMILESCS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.Cl
InChIInChI=1S/C16H16FN5O3S2.ClH/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18;/h2-6,8,10H,7,9,18H2,1H3;1H/b11-6-;
InChIKeyCBUXWVCQCXELNQ-AVHZNCSWSA-N
XLogP1.79
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride (CID 139510850) is 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride is CS(=O)(=O)c1ccc(-c2cnc(-n3cnn(C/C(=C\F)CN)c3=O)s2)cc1.Cl.
What is the InChIKey of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is CBUXWVCQCXELNQ-AVHZNCSWSA-N. The full InChI is InChI=1S/C16H16FN5O3S2.ClH/c1-27(24,25)13-4-2-12(3-5-13)14-8-19-15(26-14)21-10-20-22(16(21)23)9-11(6-17)7-18;/h2-6,8,10H,7,9,18H2,1H3;1H/b11-6-;.
What are the key properties of 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride?
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 445.93 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 139510850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).