2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride

C16H22Cl2FN4O2W- — CID 159858435

IUPAC2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2n[nH]c(C(CO)CCl)n2)cc1.[CH3-].[W]
InChIInChI=1S/C15H18ClFN4O2.CH3.ClH.W/c16-5-12(8-22)15-19-14(20-21-15)11-1-3-13(4-2-11)23-9-10(6-17)7-18;;;/h1-4,6,12,22H,5,7-9,18H2,(H,19,20,21);1H3;1H;/q;-1;;/b10-6+;;;
InChIKeyJMDAYNZSGJHZNK-DQMDRPASSA-N
MW576.12 g/mol
LogP2.85
Rot. Bonds8

About 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride

2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride (PubChem CID 159858435) has the molecular formula C16H22Cl2FN4O2W- and a molecular weight of 576.12 g/mol. Its IUPAC name is 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride
PubChem CID159858435
Molecular FormulaC16H22Cl2FN4O2W-
Molecular Weight576.12 g/mol
Exact Mass575.06
IUPAC Name2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2n[nH]c(C(CO)CCl)n2)cc1.[CH3-].[W]
InChIInChI=1S/C15H18ClFN4O2.CH3.ClH.W/c16-5-12(8-22)15-19-14(20-21-15)11-1-3-13(4-2-11)23-9-10(6-17)7-18;;;/h1-4,6,12,22H,5,7-9,18H2,(H,19,20,21);1H3;1H;/q;-1;;/b10-6+;;;
InChIKeyJMDAYNZSGJHZNK-DQMDRPASSA-N
XLogP2.85
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride?
The IUPAC name of 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride (CID 159858435) is 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride.
What is the SMILES notation for 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride?
The canonical SMILES for 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride is Cl.NC/C(=C\F)COc1ccc(-c2n[nH]c(C(CO)CCl)n2)cc1.[CH3-].[W].
What is the InChIKey of 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride?
The InChIKey is JMDAYNZSGJHZNK-DQMDRPASSA-N. The full InChI is InChI=1S/C15H18ClFN4O2.CH3.ClH.W/c16-5-12(8-22)15-19-14(20-21-15)11-1-3-13(4-2-11)23-9-10(6-17)7-18;;;/h1-4,6,12,22H,5,7-9,18H2,(H,19,20,21);1H3;1H;/q;-1;;/b10-6+;;;.
What are the key properties of 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride?
2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride has a molecular weight of 576.12 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride is sourced from PubChem (CID 159858435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).