(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride

C17H18ClFN4 — CID 67235938

IUPAC(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride
SMILESCl.N[C@H](CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H17FN4.ClH/c18-14-9-7-13(8-10-14)16-20-17(22-21-16)15(19)11-6-12-4-2-1-3-5-12;/h1-5,7-10,15H,6,11,19H2,(H,20,21,22);1H/t15-;/m1./s1
InChIKeyMMDRVQARUAKMGA-XFULWGLBSA-N
MW332.81 g/mol
LogP3.67
Rot. Bonds5

About (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride

(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride (PubChem CID 67235938) has the molecular formula C17H18ClFN4 and a molecular weight of 332.81 g/mol. Its IUPAC name is (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride
PubChem CID67235938
Molecular FormulaC17H18ClFN4
Molecular Weight332.81 g/mol
Exact Mass332.12
IUPAC Name(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride
SMILESCl.N[C@H](CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C17H17FN4.ClH/c18-14-9-7-13(8-10-14)16-20-17(22-21-16)15(19)11-6-12-4-2-1-3-5-12;/h1-5,7-10,15H,6,11,19H2,(H,20,21,22);1H/t15-;/m1./s1
InChIKeyMMDRVQARUAKMGA-XFULWGLBSA-N
XLogP3.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride (CID 67235938) is (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride is Cl.N[C@H](CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride?
The InChIKey is MMDRVQARUAKMGA-XFULWGLBSA-N. The full InChI is InChI=1S/C17H17FN4.ClH/c18-14-9-7-13(8-10-14)16-20-17(22-21-16)15(19)11-6-12-4-2-1-3-5-12;/h1-5,7-10,15H,6,11,19H2,(H,20,21,22);1H/t15-;/m1./s1.
What are the key properties of (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride?
(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride has a molecular weight of 332.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 67235938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).