(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide

C10H14BrN5 — CID 156748798

IUPAC(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide
SMILESC=C/C=N\C(=N/C)n1nc(Br)nc1C(C)C
InChIInChI=1S/C10H14BrN5/c1-5-6-13-10(12-4)16-8(7(2)3)14-9(11)15-16/h5-7H,1H2,2-4H3/b12-10+,13-6-
InChIKeyLODCNANQUILQTR-BHVPHWMZSA-N
MW284.16 g/mol
LogP2.25
Rot. Bonds2

About (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide

(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide (PubChem CID 156748798) has the molecular formula C10H14BrN5 and a molecular weight of 284.16 g/mol. Its IUPAC name is (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide.

Molecular Properties

Compound Name(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide
PubChem CID156748798
Molecular FormulaC10H14BrN5
Molecular Weight284.16 g/mol
Exact Mass283.04
IUPAC Name(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide
SMILESC=C/C=N\C(=N/C)n1nc(Br)nc1C(C)C
InChIInChI=1S/C10H14BrN5/c1-5-6-13-10(12-4)16-8(7(2)3)14-9(11)15-16/h5-7H,1H2,2-4H3/b12-10+,13-6-
InChIKeyLODCNANQUILQTR-BHVPHWMZSA-N
XLogP2.25
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]methanimine
CID 137413514
N-[3-propan-2-yl-5-[(Z)-prop-1-enyl]-1,2,4-triazol-4-yl]methanimine
CID 146262226
(NZ)-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide
CID 156748802
ethane;(Z)-N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]ethanimine
CID 165134075
ethane;N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134602
N-[(1E)-1-(5-methyl-3-propan-2-yl-1,2,4-triazol-1-yl)buta-1,3-dienyl]methanimine
CID 161104893
(Z)-N-[5-propan-2-yl-2-[(Z)-prop-1-enyl]-1,2,4-triazol-3-yl]ethanimine
CID 165134076
N-(5-ethenyl-3-propan-2-yl-1,2,4-triazol-1-yl)methanimine
CID 165134603

Frequently Asked Questions

What is the IUPAC name of (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide?
The IUPAC name of (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide (CID 156748798) is (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide.
What is the SMILES notation for (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide?
The canonical SMILES for (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide is C=C/C=N\C(=N/C)n1nc(Br)nc1C(C)C.
What is the InChIKey of (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide?
The InChIKey is LODCNANQUILQTR-BHVPHWMZSA-N. The full InChI is InChI=1S/C10H14BrN5/c1-5-6-13-10(12-4)16-8(7(2)3)14-9(11)15-16/h5-7H,1H2,2-4H3/b12-10+,13-6-.
What are the key properties of (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide?
(NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide has a molecular weight of 284.16 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-3-bromo-N'-methyl-5-propan-2-yl-N-prop-2-enylidene-1,2,4-triazole-1-carboximidamide is sourced from PubChem (CID 156748798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).