1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one

C24H19ClN6OS — CID 149086842

IUPAC1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)n3ccnc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C24H19ClN6OS/c1-15(32)10-19-11-17(6-7-27-19)21-12-20(23(33-21)24-28-13-29-30-24)22(31-9-8-26-14-31)16-2-4-18(25)5-3-16/h2-9,11-14,22H,10H2,1H3,(H,28,29,30)
InChIKeyQRKKUWSGUUGTTA-UHFFFAOYSA-N
MW474.98 g/mol
LogP5.21
Rot. Bonds7

About 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one

1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one (PubChem CID 149086842) has the molecular formula C24H19ClN6OS and a molecular weight of 474.98 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
PubChem CID149086842
Molecular FormulaC24H19ClN6OS
Molecular Weight474.98 g/mol
Exact Mass474.10
IUPAC Name1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)n3ccnc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C24H19ClN6OS/c1-15(32)10-19-11-17(6-7-27-19)21-12-20(23(33-21)24-28-13-29-30-24)22(31-9-8-26-14-31)16-2-4-18(25)5-3-16/h2-9,11-14,22H,10H2,1H3,(H,28,29,30)
InChIKeyQRKKUWSGUUGTTA-UHFFFAOYSA-N
XLogP5.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one with MolForge

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Related Compounds

1-[4-[4-[(4-chlorophenyl)-(3,3-difluoroazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 161761683
1-[4-[4-[(4-chlorophenyl)-(3-fluoro-3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one
CID 159901748
2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 58094959
1-[4-[4-(2-chlorophenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-5-methyl-2-pyridinyl]propan-2-one
CID 58094967
1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(4H-1,2,4-triazol-3-yl)-3-thienyl]methanamine
CID 66749224
N-{4-[4-{(4-chlorophenyl)[3-(dimethylamino)azetidin-1-yl]methyl}-5-(4H-1,2,4-triazol-3-yl)-2-thienyl]pyridin-2-yl}acetamide
CID 66749530
N-[4-[4-[azetidin-1-yl-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 68095778
N-[4-[4-[(4-chlorophenyl)-piperazin-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 68095796
N-[4-[4-[(3-aminoazetidin-1-yl)-(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 68095837
N-[4-[4-[(4-chlorophenyl)-(cyclopentylmethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 68095960
N-[4-[4-[(4-chlorophenyl)-(propan-2-ylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 68095966
(1R)-1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine
CID 68100293

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one (CID 149086842) is 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)n3ccnc3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
The InChIKey is QRKKUWSGUUGTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6OS/c1-15(32)10-19-11-17(6-7-27-19)21-12-20(23(33-21)24-28-13-29-30-24)22(31-9-8-26-14-31)16-2-4-18(25)5-3-16/h2-9,11-14,22H,10H2,1H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one?
1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one has a molecular weight of 474.98 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 149086842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).