4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine

C14H10N6S — CID 141266749

IUPAC4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine
SMILESNc1nccc(-n2nnc3c(-c4ccsc4)cccc32)n1
InChIInChI=1S/C14H10N6S/c15-14-16-6-4-12(17-14)20-11-3-1-2-10(13(11)18-19-20)9-5-7-21-8-9/h1-8H,(H2,15,16,17)
InChIKeyIWTPMVMPKQITTJ-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.52
Rot. Bonds2

About 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine

4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine (PubChem CID 141266749) has the molecular formula C14H10N6S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine
PubChem CID141266749
Molecular FormulaC14H10N6S
Molecular Weight294.34 g/mol
Exact Mass294.07
IUPAC Name4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine
SMILESNc1nccc(-n2nnc3c(-c4ccsc4)cccc32)n1
InChIInChI=1S/C14H10N6S/c15-14-16-6-4-12(17-14)20-11-3-1-2-10(13(11)18-19-20)9-5-7-21-8-9/h1-8H,(H2,15,16,17)
InChIKeyIWTPMVMPKQITTJ-UHFFFAOYSA-N
XLogP2.52
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine (CID 141266749) is 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine is Nc1nccc(-n2nnc3c(-c4ccsc4)cccc32)n1.
What is the InChIKey of 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine?
The InChIKey is IWTPMVMPKQITTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6S/c15-14-16-6-4-12(17-14)20-11-3-1-2-10(13(11)18-19-20)9-5-7-21-8-9/h1-8H,(H2,15,16,17).
What are the key properties of 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine?
4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine has a molecular weight of 294.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-3-ylbenzotriazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 141266749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).