1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine

C9H18N4 — CID 61279768

IUPAC1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine
SMILESCCc1nc(C(N)C(C)CC)n[nH]1
InChIInChI=1S/C9H18N4/c1-4-6(3)8(10)9-11-7(5-2)12-13-9/h6,8H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyXUZDTQBNFBNSKH-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.41
Rot. Bonds4

About 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine

1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine (PubChem CID 61279768) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine
PubChem CID61279768
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine
SMILESCCc1nc(C(N)C(C)CC)n[nH]1
InChIInChI=1S/C9H18N4/c1-4-6(3)8(10)9-11-7(5-2)12-13-9/h6,8H,4-5,10H2,1-3H3,(H,11,12,13)
InChIKeyXUZDTQBNFBNSKH-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 47003211
CID 47003211
CID 53192491
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CID 47002730
CID 47002730
CID 61336968
CID 61336968
CID 71758195
CID 71758195
CID 112756643
CID 112756643
CID 53964183
CID 53964183
CID 61319568
CID 61319568
CID 71757605
CID 71757605
CID 71757606
CID 71757606
CID 86775457
CID 86775457
CID 91662957
CID 91662957

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine?
The IUPAC name of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine (CID 61279768) is 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine.
What is the SMILES notation for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine?
The canonical SMILES for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine is CCc1nc(C(N)C(C)CC)n[nH]1.
What is the InChIKey of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine?
The InChIKey is XUZDTQBNFBNSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-6(3)8(10)9-11-7(5-2)12-13-9/h6,8H,4-5,10H2,1-3H3,(H,11,12,13).
What are the key properties of 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine?
1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 61279768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).