1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride

C14H18Cl2FN5O — CID 76684211

IUPAC1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride
SMILESCl.Fc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl
InChIInChI=1S/C14H17ClFN5O.ClH/c15-12-9-11(1-2-13(12)16)21-10-14(18-19-21)17-3-4-20-5-7-22-8-6-20;/h1-2,9-10,17H,3-8H2;1H
InChIKeyMSHCLSINMMDRIY-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.23
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride

1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride (PubChem CID 76684211) has the molecular formula C14H18Cl2FN5O and a molecular weight of 362.24 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride
PubChem CID76684211
Molecular FormulaC14H18Cl2FN5O
Molecular Weight362.24 g/mol
Exact Mass361.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride
SMILESCl.Fc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl
InChIInChI=1S/C14H17ClFN5O.ClH/c15-12-9-11(1-2-13(12)16)21-10-14(18-19-21)17-3-4-20-5-7-22-8-6-20;/h1-2,9-10,17H,3-8H2;1H
InChIKeyMSHCLSINMMDRIY-UHFFFAOYSA-N
XLogP2.23
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride (CID 76684211) is 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride is Cl.Fc1ccc(-n2cc(NCCN3CCOCC3)nn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride?
The InChIKey is MSHCLSINMMDRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5O.ClH/c15-12-9-11(1-2-13(12)16)21-10-14(18-19-21)17-3-4-20-5-7-22-8-6-20;/h1-2,9-10,17H,3-8H2;1H.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride?
1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride has a molecular weight of 362.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine;hydrochloride is sourced from PubChem (CID 76684211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).