4-(1,1-difluoropropyl)-5-propyl-2H-triazole

C8H13F2N3 — CID 145215967

IUPAC4-(1,1-difluoropropyl)-5-propyl-2H-triazole
SMILESCCCc1n[nH]nc1C(F)(F)CC
InChIInChI=1S/C8H13F2N3/c1-3-5-6-7(12-13-11-6)8(9,10)4-2/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyXXGIOMCNTXKOAP-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.26
Rot. Bonds4

About 4-(1,1-difluoropropyl)-5-propyl-2H-triazole

4-(1,1-difluoropropyl)-5-propyl-2H-triazole (PubChem CID 145215967) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(1,1-difluoropropyl)-5-propyl-2H-triazole.

Molecular Properties

Compound Name4-(1,1-difluoropropyl)-5-propyl-2H-triazole
PubChem CID145215967
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name4-(1,1-difluoropropyl)-5-propyl-2H-triazole
SMILESCCCc1n[nH]nc1C(F)(F)CC
InChIInChI=1S/C8H13F2N3/c1-3-5-6-7(12-13-11-6)8(9,10)4-2/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyXXGIOMCNTXKOAP-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropyl)-5-propyl-2H-triazole?
The IUPAC name of 4-(1,1-difluoropropyl)-5-propyl-2H-triazole (CID 145215967) is 4-(1,1-difluoropropyl)-5-propyl-2H-triazole.
What is the SMILES notation for 4-(1,1-difluoropropyl)-5-propyl-2H-triazole?
The canonical SMILES for 4-(1,1-difluoropropyl)-5-propyl-2H-triazole is CCCc1n[nH]nc1C(F)(F)CC.
What is the InChIKey of 4-(1,1-difluoropropyl)-5-propyl-2H-triazole?
The InChIKey is XXGIOMCNTXKOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-3-5-6-7(12-13-11-6)8(9,10)4-2/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 4-(1,1-difluoropropyl)-5-propyl-2H-triazole?
4-(1,1-difluoropropyl)-5-propyl-2H-triazole has a molecular weight of 189.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropyl)-5-propyl-2H-triazole is sourced from PubChem (CID 145215967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).