1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea

C20H13Cl2N7OS — CID 46866162

IUPAC1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C20H13Cl2N7OS/c1-24-20(30)28-15-6-10(4-5-25-15)17-13(8-23)16(12-3-2-11(21)7-14(12)22)18(31-17)19-26-9-27-29-19/h2-7,9H,1H3,(H,26,27,29)(H2,24,25,28,30)
InChIKeyGCFVTWAEQBRAGP-UHFFFAOYSA-N
MW470.35 g/mol
LogP5.19
Rot. Bonds4

About 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea

1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea (PubChem CID 46866162) has the molecular formula C20H13Cl2N7OS and a molecular weight of 470.35 g/mol. Its IUPAC name is 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
PubChem CID46866162
Molecular FormulaC20H13Cl2N7OS
Molecular Weight470.35 g/mol
Exact Mass469.03
IUPAC Name1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C20H13Cl2N7OS/c1-24-20(30)28-15-6-10(4-5-25-15)17-13(8-23)16(12-3-2-11(21)7-14(12)22)18(31-17)19-26-9-27-29-19/h2-7,9H,1H3,(H,26,27,29)(H2,24,25,28,30)
InChIKeyGCFVTWAEQBRAGP-UHFFFAOYSA-N
XLogP5.19
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 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) is 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1.
What is the InChIKey of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
The InChIKey is GCFVTWAEQBRAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N7OS/c1-24-20(30)28-15-6-10(4-5-25-15)17-13(8-23)16(12-3-2-11(21)7-14(12)22)18(31-17)19-26-9-27-29-19/h2-7,9H,1H3,(H,26,27,29)(H2,24,25,28,30).
What are the key properties of 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea?
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea has a molecular weight of 470.35 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 46866162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).