(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine

C9H16N4 — CID 155049487

IUPAC(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine
SMILESCC/C=C(\N)c1nncn1C(C)C
InChIInChI=1S/C9H16N4/c1-4-5-8(10)9-12-11-6-13(9)7(2)3/h5-7H,4,10H2,1-3H3/b8-5-
InChIKeyQVTOAWIRGCCPQP-YVMONPNESA-N
MW180.25 g/mol
LogP1.57
Rot. Bonds3

About (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine

(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine (PubChem CID 155049487) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine
PubChem CID155049487
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine
SMILESCC/C=C(\N)c1nncn1C(C)C
InChIInChI=1S/C9H16N4/c1-4-5-8(10)9-12-11-6-13(9)7(2)3/h5-7H,4,10H2,1-3H3/b8-5-
InChIKeyQVTOAWIRGCCPQP-YVMONPNESA-N
XLogP1.57
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine?
The IUPAC name of (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine (CID 155049487) is (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine.
What is the SMILES notation for (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine?
The canonical SMILES for (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine is CC/C=C(\N)c1nncn1C(C)C.
What is the InChIKey of (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine?
The InChIKey is QVTOAWIRGCCPQP-YVMONPNESA-N. The full InChI is InChI=1S/C9H16N4/c1-4-5-8(10)9-12-11-6-13(9)7(2)3/h5-7H,4,10H2,1-3H3/b8-5-.
What are the key properties of (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine?
(Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine has a molecular weight of 180.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)but-1-en-1-amine is sourced from PubChem (CID 155049487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).