1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride

C15H19ClFN5O2 — CID 120944677

IUPAC1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C15H18FN5O2.ClH/c16-12-3-1-2-10(4-12)8-21-9-13(19-20-21)15(23)18-6-11-5-17-7-14(11)22;/h1-4,9,11,14,17,22H,5-8H2,(H,18,23);1H
InChIKeyGOEHNXVDOBVUDN-UHFFFAOYSA-N
MW355.80 g/mol
LogP0.20
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride

1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride (PubChem CID 120944677) has the molecular formula C15H19ClFN5O2 and a molecular weight of 355.80 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
PubChem CID120944677
Molecular FormulaC15H19ClFN5O2
Molecular Weight355.80 g/mol
Exact Mass355.12
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C15H18FN5O2.ClH/c16-12-3-1-2-10(4-12)8-21-9-13(19-20-21)15(23)18-6-11-5-17-7-14(11)22;/h1-4,9,11,14,17,22H,5-8H2,(H,18,23);1H
InChIKeyGOEHNXVDOBVUDN-UHFFFAOYSA-N
XLogP0.20
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 164643101
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride
CID 120643638
1-[(3-fluorophenyl)methyl]-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119531085
1-(azetidin-3-yl)-N-[2-(3-fluorophenyl)ethyl]triazole-4-carboxamide
CID 79320078
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride (CID 120944677) is 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is GOEHNXVDOBVUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2.ClH/c16-12-3-1-2-10(4-12)8-21-9-13(19-20-21)15(23)18-6-11-5-17-7-14(11)22;/h1-4,9,11,14,17,22H,5-8H2,(H,18,23);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride?
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 355.80 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120944677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).