5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole

C9H16FN3 — CID 167404107

IUPAC5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole
SMILESCCC(F)c1c(C(C)C)nnn1C
InChIInChI=1S/C9H16FN3/c1-5-7(10)9-8(6(2)3)11-12-13(9)4/h6-7H,5H2,1-4H3
InChIKeyXCDQCKPKXPGCKF-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.36
Rot. Bonds3

About 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole

5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole (PubChem CID 167404107) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole.

Molecular Properties

Compound Name5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole
PubChem CID167404107
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole
SMILESCCC(F)c1c(C(C)C)nnn1C
InChIInChI=1S/C9H16FN3/c1-5-7(10)9-8(6(2)3)11-12-13(9)4/h6-7H,5H2,1-4H3
InChIKeyXCDQCKPKXPGCKF-UHFFFAOYSA-N
XLogP2.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole?
The IUPAC name of 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole (CID 167404107) is 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole.
What is the SMILES notation for 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole?
The canonical SMILES for 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole is CCC(F)c1c(C(C)C)nnn1C.
What is the InChIKey of 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole?
The InChIKey is XCDQCKPKXPGCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-5-7(10)9-8(6(2)3)11-12-13(9)4/h6-7H,5H2,1-4H3.
What are the key properties of 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole?
5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole has a molecular weight of 185.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoropropyl)-1-methyl-4-propan-2-yltriazole is sourced from PubChem (CID 167404107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).