2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile

C13H7ClN6S — CID 87372027

IUPAC2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1Nc1ncnc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C13H7ClN6S/c14-10-5-8(1-3-16-10)11-17-7-18-13(19-11)20-12-9(6-15)2-4-21-12/h1-5,7H,(H,17,18,19,20)
InChIKeyXALJLTMPFJZNRN-UHFFFAOYSA-N
MW314.76 g/mol
LogP3.26
Rot. Bonds3

About 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile

2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile (PubChem CID 87372027) has the molecular formula C13H7ClN6S and a molecular weight of 314.76 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile
PubChem CID87372027
Molecular FormulaC13H7ClN6S
Molecular Weight314.76 g/mol
Exact Mass314.01
IUPAC Name2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1Nc1ncnc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C13H7ClN6S/c14-10-5-8(1-3-16-10)11-17-7-18-13(19-11)20-12-9(6-15)2-4-21-12/h1-5,7H,(H,17,18,19,20)
InChIKeyXALJLTMPFJZNRN-UHFFFAOYSA-N
XLogP3.26
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile?
The IUPAC name of 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile (CID 87372027) is 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile?
The canonical SMILES for 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile is N#Cc1ccsc1Nc1ncnc(-c2ccnc(Cl)c2)n1.
What is the InChIKey of 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile?
The InChIKey is XALJLTMPFJZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN6S/c14-10-5-8(1-3-16-10)11-17-7-18-13(19-11)20-12-9(6-15)2-4-21-12/h1-5,7H,(H,17,18,19,20).
What are the key properties of 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile?
2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile has a molecular weight of 314.76 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-pyridinyl)-1,3,5-triazin-2-yl]amino]thiophene-3-carbonitrile is sourced from PubChem (CID 87372027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).