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

C18H15Cl2N5O2S — CID 44554904

IUPAC4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOC(CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c19-10-1-2-12(14(20)5-10)15-13(6-21)18(25-3-4-27-11(7-25)8-26)28-16(15)17-22-9-23-24-17/h1-2,5,9,11,26H,3-4,7-8H2,(H,22,23,24)
InChIKeyDQGXFWXZAYJYEH-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.58
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 44554904) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID44554904
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC Name4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOC(CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c19-10-1-2-12(14(20)5-10)15-13(6-21)18(25-3-4-27-11(7-25)8-26)28-16(15)17-22-9-23-24-17/h1-2,5,9,11,26H,3-4,7-8H2,(H,22,23,24)
InChIKeyDQGXFWXZAYJYEH-UHFFFAOYSA-N
XLogP3.58
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 44554904) is 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)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-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(N2CCOC(CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is DQGXFWXZAYJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c19-10-1-2-12(14(20)5-10)15-13(6-21)18(25-3-4-27-11(7-25)8-26)28-16(15)17-22-9-23-24-17/h1-2,5,9,11,26H,3-4,7-8H2,(H,22,23,24).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 436.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 44554904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).