1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide

C17H23FN6O — CID 6488121

IUPAC1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C17H23FN6O/c1-22-8-10-23(11-9-22)7-6-19-17(25)16-13-24(21-20-16)12-14-2-4-15(18)5-3-14/h2-5,13H,6-12H2,1H3,(H,19,25)
InChIKeyBNSFOPWYQBXKCN-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.44
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide (PubChem CID 6488121) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
PubChem CID6488121
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
SMILESCN1CCN(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C17H23FN6O/c1-22-8-10-23(11-9-22)7-6-19-17(25)16-13-24(21-20-16)12-14-2-4-15(18)5-3-14/h2-5,13H,6-12H2,1H3,(H,19,25)
InChIKeyBNSFOPWYQBXKCN-UHFFFAOYSA-N
XLogP0.44
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 3231000
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
1-[(4-fluorophenyl)methyl]-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazole-4-carboxamide
CID 42098052
1-[(2-methylphenyl)methyl]-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 26395239
1-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 53333432
ethyl 4-[[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 42403773
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-[(4-chlorophenyl)methyl]-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 25295269
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
CID 31868782
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
5-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide
CID 81316862

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide (CID 6488121) is 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide is CN1CCN(CCNC(=O)c2cn(Cc3ccc(F)cc3)nn2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
The InChIKey is BNSFOPWYQBXKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-8-10-23(11-9-22)7-6-19-17(25)16-13-24(21-20-16)12-14-2-4-15(18)5-3-14/h2-5,13H,6-12H2,1H3,(H,19,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 6488121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).