1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine

C13H22N6 — CID 79542569

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H22N6/c1-4-6-12-13(14)15-17-19(12)9-11-7-8-18(16-11)10(3)5-2/h7-8,10H,4-6,9,14H2,1-3H3
InChIKeyGKXVKYGVBOIWJY-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.03
Rot. Bonds6

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine (PubChem CID 79542569) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine
PubChem CID79542569
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H22N6/c1-4-6-12-13(14)15-17-19(12)9-11-7-8-18(16-11)10(3)5-2/h7-8,10H,4-6,9,14H2,1-3H3
InChIKeyGKXVKYGVBOIWJY-UHFFFAOYSA-N
XLogP2.03
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine (CID 79542569) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1Cc1ccn(C(C)CC)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine?
The InChIKey is GKXVKYGVBOIWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6/c1-4-6-12-13(14)15-17-19(12)9-11-7-8-18(16-11)10(3)5-2/h7-8,10H,4-6,9,14H2,1-3H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine has a molecular weight of 262.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 79542569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).