4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine

C10H13N5 — CID 138685862

IUPAC4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine
SMILESCCCC(c1ccncn1)n1cncn1
InChIInChI=1S/C10H13N5/c1-2-3-10(15-8-12-7-14-15)9-4-5-11-6-13-9/h4-8,10H,2-3H2,1H3
InChIKeyPVWZBAYGDHHYKH-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.46
Rot. Bonds4

About 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine

4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine (PubChem CID 138685862) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine.

Molecular Properties

Compound Name4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine
PubChem CID138685862
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC Name4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine
SMILESCCCC(c1ccncn1)n1cncn1
InChIInChI=1S/C10H13N5/c1-2-3-10(15-8-12-7-14-15)9-4-5-11-6-13-9/h4-8,10H,2-3H2,1H3
InChIKeyPVWZBAYGDHHYKH-UHFFFAOYSA-N
XLogP1.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine?
The IUPAC name of 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine (CID 138685862) is 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine.
What is the SMILES notation for 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine?
The canonical SMILES for 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine is CCCC(c1ccncn1)n1cncn1.
What is the InChIKey of 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine?
The InChIKey is PVWZBAYGDHHYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c1-2-3-10(15-8-12-7-14-15)9-4-5-11-6-13-9/h4-8,10H,2-3H2,1H3.
What are the key properties of 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine?
4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine has a molecular weight of 203.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,2,4-triazol-1-yl)butyl]pyrimidine is sourced from PubChem (CID 138685862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).