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

C19H17Cl2N5OS — CID 59250001

IUPAC4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCCC(CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5OS/c20-12-3-4-13(15(21)6-12)16-14(7-22)19(26-5-1-2-11(8-26)9-27)28-17(16)18-23-10-24-25-18/h3-4,6,10-11,27H,1-2,5,8-9H2,(H,23,24,25)
InChIKeyXGRLNPNRCGBNTR-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.59
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 59250001) has the molecular formula C19H17Cl2N5OS and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID59250001
Molecular FormulaC19H17Cl2N5OS
Molecular Weight434.35 g/mol
Exact Mass433.05
IUPAC Name4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCCC(CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N5OS/c20-12-3-4-13(15(21)6-12)16-14(7-22)19(26-5-1-2-11(8-26)9-27)28-17(16)18-23-10-24-25-18/h3-4,6,10-11,27H,1-2,5,8-9H2,(H,23,24,25)
InChIKeyXGRLNPNRCGBNTR-UHFFFAOYSA-N
XLogP4.59
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 59250001) is 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(N2CCCC(CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is XGRLNPNRCGBNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS/c20-12-3-4-13(15(21)6-12)16-14(7-22)19(26-5-1-2-11(8-26)9-27)28-17(16)18-23-10-24-25-18/h3-4,6,10-11,27H,1-2,5,8-9H2,(H,23,24,25).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 434.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 59250001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).