4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C18H14Cl2FN5OS — CID 44554399

IUPAC4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN5OS/c19-10-1-2-12(14(20)5-10)15-13(7-22)18(26-3-4-27-11(6-21)8-26)28-16(15)17-23-9-24-25-17/h1-2,5,9,11H,3-4,6,8H2,(H,23,24,25)/t11-/m0/s1
InChIKeyZPFSWNHQZNJOTR-NSHDSACASA-N
MW438.32 g/mol
LogP4.55
Rot. Bonds4

About 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554399) has the molecular formula C18H14Cl2FN5OS and a molecular weight of 438.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554399
Molecular FormulaC18H14Cl2FN5OS
Molecular Weight438.32 g/mol
Exact Mass437.03
IUPAC Name4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H14Cl2FN5OS/c19-10-1-2-12(14(20)5-10)15-13(7-22)18(26-3-4-27-11(6-21)8-26)28-16(15)17-23-9-24-25-17/h1-2,5,9,11H,3-4,6,8H2,(H,23,24,25)/t11-/m0/s1
InChIKeyZPFSWNHQZNJOTR-NSHDSACASA-N
XLogP4.55
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554399) is 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is ZPFSWNHQZNJOTR-NSHDSACASA-N. The full InChI is InChI=1S/C18H14Cl2FN5OS/c19-10-1-2-12(14(20)5-10)15-13(7-22)18(26-3-4-27-11(6-21)8-26)28-16(15)17-23-9-24-25-17/h1-2,5,9,11H,3-4,6,8H2,(H,23,24,25)/t11-/m0/s1.
What are the key properties of 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 438.32 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[(2R)-2-(fluoromethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).