[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone

C21H22ClFN4O2 — CID 21494762

IUPAC[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
SMILESCC(Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F)N(C)C
InChIInChI=1S/C21H22ClFN4O2/c1-13(26(2)3)10-19-24-25-20(12-28)27(19)18-9-8-14(22)11-16(18)21(29)15-6-4-5-7-17(15)23/h4-9,11,13,28H,10,12H2,1-3H3
InChIKeyBSRRAWRZEPGNJU-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.28
Rot. Bonds7

About [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone

[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone (PubChem CID 21494762) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
PubChem CID21494762
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
SMILESCC(Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F)N(C)C
InChIInChI=1S/C21H22ClFN4O2/c1-13(26(2)3)10-19-24-25-20(12-28)27(19)18-9-8-14(22)11-16(18)21(29)15-6-4-5-7-17(15)23/h4-9,11,13,28H,10,12H2,1-3H3
InChIKeyBSRRAWRZEPGNJU-UHFFFAOYSA-N
XLogP3.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
CID 21450805
(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450960
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-(2-fluorophenyl)methanone
CID 21497352
N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325711
[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
CID 21450958
5-chloro-N-ethyl-2-fluoro-N-propan-2-ylbenzamide
CID 61063559
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
2,7-diamino-N-[[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-methylimidazol-4-yl]methyl]heptanamide
CID 145157724

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone (CID 21494762) is [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone is CC(Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1F)N(C)C.
What is the InChIKey of [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone?
The InChIKey is BSRRAWRZEPGNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-13(26(2)3)10-19-24-25-20(12-28)27(19)18-9-8-14(22)11-16(18)21(29)15-6-4-5-7-17(15)23/h4-9,11,13,28H,10,12H2,1-3H3.
What are the key properties of [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone?
[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone has a molecular weight of 416.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 21494762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).