3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine

C9H18N4 — CID 80541678

IUPAC3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCC(C)c1n[nH]c(C(C)CCN)n1
InChIInChI=1S/C9H18N4/c1-6(2)8-11-9(13-12-8)7(3)4-5-10/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyPYXNIRUWQACXAW-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.38
Rot. Bonds4

About 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine

3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine (PubChem CID 80541678) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine
PubChem CID80541678
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCC(C)c1n[nH]c(C(C)CCN)n1
InChIInChI=1S/C9H18N4/c1-6(2)8-11-9(13-12-8)7(3)4-5-10/h6-7H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyPYXNIRUWQACXAW-UHFFFAOYSA-N
XLogP1.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine?
The IUPAC name of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine (CID 80541678) is 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine.
What is the SMILES notation for 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine?
The canonical SMILES for 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine is CC(C)c1n[nH]c(C(C)CCN)n1.
What is the InChIKey of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine?
The InChIKey is PYXNIRUWQACXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-6(2)8-11-9(13-12-8)7(3)4-5-10/h6-7H,4-5,10H2,1-3H3,(H,11,12,13).
What are the key properties of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine?
3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)butan-1-amine is sourced from PubChem (CID 80541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).