(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide

C10H16N4O — CID 129266173

IUPAC(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide
SMILESCc1nncn1C/C=C/C(=O)NC(C)C
InChIInChI=1S/C10H16N4O/c1-8(2)12-10(15)5-4-6-14-7-11-13-9(14)3/h4-5,7-8H,6H2,1-3H3,(H,12,15)/b5-4+
InChIKeyTUIVQAUOVNXUDM-SNAWJCMRSA-N
MW208.26 g/mol
LogP0.67
Rot. Bonds4

About (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide

(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide (PubChem CID 129266173) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide
PubChem CID129266173
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide
SMILESCc1nncn1C/C=C/C(=O)NC(C)C
InChIInChI=1S/C10H16N4O/c1-8(2)12-10(15)5-4-6-14-7-11-13-9(14)3/h4-5,7-8H,6H2,1-3H3,(H,12,15)/b5-4+
InChIKeyTUIVQAUOVNXUDM-SNAWJCMRSA-N
XLogP0.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide (CID 129266173) is (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide is Cc1nncn1C/C=C/C(=O)NC(C)C.
What is the InChIKey of (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide?
The InChIKey is TUIVQAUOVNXUDM-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16N4O/c1-8(2)12-10(15)5-4-6-14-7-11-13-9(14)3/h4-5,7-8H,6H2,1-3H3,(H,12,15)/b5-4+.
What are the key properties of (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide?
(E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide has a molecular weight of 208.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-1,2,4-triazol-4-yl)-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 129266173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).