4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

C18H14N6 — CID 44627579

IUPAC4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESc1ccc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C18H14N6/c1-2-4-14(5-3-1)17-10-11-20-18(23-17)22-15-6-8-16(9-7-15)24-13-19-12-21-24/h1-13H,(H,20,22,23)
InChIKeyHTCYTPVYZPLGTO-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.47
Rot. Bonds4

About 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 44627579) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID44627579
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESc1ccc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C18H14N6/c1-2-4-14(5-3-1)17-10-11-20-18(23-17)22-15-6-8-16(9-7-15)24-13-19-12-21-24/h1-13H,(H,20,22,23)
InChIKeyHTCYTPVYZPLGTO-UHFFFAOYSA-N
XLogP3.47
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 44627579) is 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is c1ccc(-c2ccnc(Nc3ccc(-n4cncn4)cc3)n2)cc1.
What is the InChIKey of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is HTCYTPVYZPLGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6/c1-2-4-14(5-3-1)17-10-11-20-18(23-17)22-15-6-8-16(9-7-15)24-13-19-12-21-24/h1-13H,(H,20,22,23).
What are the key properties of 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 314.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 44627579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).