2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C23H15Cl2N5OS — CID 58094959

IUPAC2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(CC(=O)C3CC3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2N5OS/c24-14-3-4-16(18(25)8-14)20-17(10-26)21(32-22(20)23-28-11-29-30-23)13-5-6-27-15(7-13)9-19(31)12-1-2-12/h3-8,11-12H,1-2,9H2,(H,28,29,30)
InChIKeyXPPKUKQQDPZWOK-UHFFFAOYSA-N
MW480.38 g/mol
LogP5.96
Rot. Bonds6

About 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 58094959) has the molecular formula C23H15Cl2N5OS and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID58094959
Molecular FormulaC23H15Cl2N5OS
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC Name2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(CC(=O)C3CC3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2N5OS/c24-14-3-4-16(18(25)8-14)20-17(10-26)21(32-22(20)23-28-11-29-30-23)13-5-6-27-15(7-13)9-19(31)12-1-2-12/h3-8,11-12H,1-2,9H2,(H,28,29,30)
InChIKeyXPPKUKQQDPZWOK-UHFFFAOYSA-N
XLogP5.96
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
CID 46866254
2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 46866576
4-(2,4-dichlorophenyl)-2-(2-fluoropyridin-4-yl)-5-(4H-1,2,4-triazol-3-yl)thiophene-3-carbonitrile
CID 58094766
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
CID 58095181
4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
CID 141277951
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
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]benzamide
CID 46866063
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propanamide
CID 46866064
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-phenylpropanamide
CID 46866065
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]methanesulfonamide
CID 46866160
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
CID 46866162

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 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) is 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(-c2ccnc(CC(=O)C3CC3)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is XPPKUKQQDPZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5OS/c24-14-3-4-16(18(25)8-14)20-17(10-26)21(32-22(20)23-28-11-29-30-23)13-5-6-27-15(7-13)9-19(31)12-1-2-12/h3-8,11-12H,1-2,9H2,(H,28,29,30).
What are the key properties of 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 480.38 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopropyl-2-oxoethyl)-4-pyridinyl]-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 58094959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).