1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine

C12H20F2N4 — CID 114225472

IUPAC1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N4/c1-2-4-10-11(15)16-17-18(10)8-9-5-3-6-12(13,14)7-9/h9H,2-8,15H2,1H3
InChIKeyNOYLQSCCGCHJBX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.64
Rot. Bonds4

About 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine

1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine (PubChem CID 114225472) has the molecular formula C12H20F2N4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine
PubChem CID114225472
Molecular FormulaC12H20F2N4
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1CC1CCCC(F)(F)C1
InChIInChI=1S/C12H20F2N4/c1-2-4-10-11(15)16-17-18(10)8-9-5-3-6-12(13,14)7-9/h9H,2-8,15H2,1H3
InChIKeyNOYLQSCCGCHJBX-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine (CID 114225472) is 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1CC1CCCC(F)(F)C1.
What is the InChIKey of 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine?
The InChIKey is NOYLQSCCGCHJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4/c1-2-4-10-11(15)16-17-18(10)8-9-5-3-6-12(13,14)7-9/h9H,2-8,15H2,1H3.
What are the key properties of 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine?
1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine has a molecular weight of 258.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclohexyl)methyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 114225472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).